2-Cyclohexyl-4,4,4-trifluorobutanoic Acid - CAS 2013057-65-1

Catalog:	BB070486
Product Name:	2-Cyclohexyl-4,4,4-trifluorobutanoic Acid
CAS:	2013057-65-1
Synonyms:	2-cyclohexyl-4,4,4-trifluorobutanoic acid

Technical Data

IUPAC Name:	2-cyclohexyl-4,4,4-trifluorobutanoic acid
Description:	2-Cyclohexyl-4,4,4-trifluorobutanoic Acid is a derivative of 3-Cyclopentyl-4,4,4-trifluorobutanoic Acid (CAS# 142847-01-6), which is useful for the preparation of a2 antagonists.
Molecular Weight:	224.22
Molecular Formula:	C10H15F3O2
Canonical SMILES:	C1CCC(CC1)C(CC(F)(F)F)C(=O)O
InChI:	InChI=1S/C10H15F3O2/c11-10(12,13)6-8(9(14)15)7-4-2-1-3-5-7/h7-8H,1-6H2,(H,14,15)
InChI Key:	AAQIFWSUEAMSKL-UHFFFAOYSA-N
Melting Point:	59-61°C
Solubility:	Chloroform (Slightly), Methanol (Slightly)
Appearance:	White to Off-White Solid
Storage:	-20°C, Inert atmosphere
References:	Malen, C., et al. Eur. Pat. Appl. (1992), EP 486385 A1.

Complexity:	219
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	224.1024142
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	224.1024142
Rotatable Bond Count:	3
Topological Polar Surface Area:	37.3Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	4