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[3-Methyl-4-(2,2,2-trifluoro-ethoxy)-pyridin-2-yl]-methanol , CAS No.103577-66-8
Basic Description
Synonyms
MFCD07368269 | F20389 | EC 428-200-7 | (3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl)methanol | 2-HYDROXYMETHYL-3-METHYL-4-(2,2,2-TRIFLUOROETHOXY)PYRIDINE | UNII-AJR7D4YGL7 | EN300-7377898 | 2-Pyridinemethanol, 3-methyl-4-(2,2,2-trifluoroethoxy)- | AC-6
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic oxygen compounds
Class
Organooxygen compounds
Subclass
Ethers
Intermediate Tree Nodes
Not available
Direct Parent
Alkyl aryl ethers
Alternative Parents
Methylpyridines Heteroaromatic compounds Azacyclic compounds Primary alcohols Organonitrogen compounds Organofluorides Hydrocarbon derivatives Aromatic alcohols Alkyl fluorides
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Alkyl aryl ether - Methylpyridine - Pyridine - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Alcohol - Aromatic alcohol - Hydrocarbon derivative - Primary alcohol - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Organic nitrogen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanol
INCHI
InChI=1S/C9H10F3NO2/c1-6-7(4-14)13-3-2-8(6)15-5-9(10,11)12/h2-3,14H,4-5H2,1H3
InChIKey
GNILTGRCVCMPFJ-UHFFFAOYSA-N
Smiles
CC1=C(C=CN=C1CO)OCC(F)(F)F
Isomeric SMILES
CC1=C(C=CN=C1CO)OCC(F)(F)F
Molecular Weight
221.18
Reaxy-Rn
4313795
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4313795&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
221.180 g/mol
XLogP3
1.500
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
3
Exact Mass
221.066 Da
Monoisotopic Mass
221.066 Da
Topological Polar Surface Area
42.400 Ų
Heavy Atom Count
15
Formal Charge
0
Complexity
198.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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