2-Methyl-alpha-(trifluoromethyl)benzyl Alcohol - CAS 438-24-4

Catalog:	BB025468
Product Name:	2-Methyl-alpha-(trifluoromethyl)benzyl Alcohol
CAS:	438-24-4
Synonyms:	2,2,2-trifluoro-1-(2-methylphenyl)ethanol; 2,2,2-trifluoro-1-(2-methylphenyl)ethanol

Technical Data

Patents

Computed Properties

IUPAC Name:	2,2,2-trifluoro-1-(2-methylphenyl)ethanol
Description:	2-Methyl-alpha-(trifluoromethyl)benzyl Alcohol (CAS# 438-24-4) is a metabolite of benz[a]anthracene (B183560).
Molecular Weight:	190.16
Molecular Formula:	C9H9F3O
Canonical SMILES:	CC1=CC=CC=C1C(C(F)(F)F)O
InChI:	InChI=1S/C9H9F3O/c1-6-4-2-3-5-7(6)8(13)9(10,11)12/h2-5,8,13H,1H3
InChI Key:	SXMWJABIUDHACE-UHFFFAOYSA-N
LogP:	2.59070

Publication Number	Title	Priority Date
WO-2021011834-A1	Alk5 inhibitors, conjugates, and uses thereof	20190716
WO-2020163673-A1	Inhibitors of adenylate-forming enzyme mene	20190207
JP-2014091691-A	Process for producing trifluoromethyl group-containing compound	20121102
JP-5991899-B2	Process for producing trifluoromethyl group-containing compound	20121102
US-2013137635-A1	Tryptophan hydroxylase inhibitors for the treatment of metastatic bone disease	20100210

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Complexity:	167
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	190.06054939
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	190.06054939
Rotatable Bond Count:	1
Topological Polar Surface Area:	20.2
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	2.5