2-Amino-5-chloro-a-[(1E)-2-cyclopropylethenyl]-a-(trifluoromethyl)-benzenemethanol - CAS 221177-51-1

Catalog:	BB054919
Product Name:	2-Amino-5-chloro-a-[(1E)-2-cyclopropylethenyl]-a-(trifluoromethyl)-benzenemethanol
CAS:	221177-51-1
Synonyms:	2-Amino-5-chloro-alpha-[(1E)-2-cyclopropylethenyl]-alpha-(trifluoromethyl)-benzenemethanol; (E)-2-(2-Amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-en-2-ol; 2-Amino-5-chloro-\|A-[(1E)-2-cyclopropylethenyl]-\|A-(trifluoromethyl)-benzenemethanol

Technical Data

IUPAC Name:	(E)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-en-2-ol
Description:	Intermediate in the preparation of dihydrobenzoxazepinones as HIV reverse transcriptase inhibitors.
Molecular Weight:	291.7
Molecular Formula:	C13H13ClF3NO
Canonical SMILES:	C1CC1C=CC(C2=C(C=CC(=C2)Cl)N)(C(F)(F)F)O
InChI:	InChI=1S/C13H13ClF3NO/c14-9-3-4-11(18)10(7-9)12(19,13(15,16)17)6-5-8-1-2-8/h3-8,19H,1-2,18H2/b6-5+
InChI Key:	QJPXOOZAWLPVFD-AATRIKPKSA-N
Solubility:	Chloroform, Dichloromethane, Methanol
Appearance:	Off-white Solid
Storage:	4°C, Inert atmosphere

Complexity:	356
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	291.0637762
Formal Charge:	0
Heavy Atom Count:	19
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	291.0637762
Rotatable Bond Count:	3
Topological Polar Surface Area:	46.2Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	4.1