β-(Trifluoromethyl)phenylalanine - CAS 114829-12-8

Catalog:	BB057210
Product Name:	β-(Trifluoromethyl)phenylalanine
CAS:	114829-12-8
Synonyms:	2-Amino-4,4,4-trifluoro-3-phenylbutanoic Acid

Technical Data

IUPAC Name:	2-amino-4,4,4-trifluoro-3-phenylbutanoic acid
Description:	β-(Trifluoromethyl)phenylalanine is a protected amino acid used in the synthesis of pharmacologically active compounds. Phenylalanine (P319415) is an essential amino acid. L-Phenylalanine is biologically converted into L-tyrosine, another one of the DNA-encoded amino acids, which in turn is converted to L-DOPA and further converted into dopamine, norepinephrine, and epinephrine.
Molecular Weight:	233.19
Molecular Formula:	C10H10F3NO2
Canonical SMILES:	C1=CC=C(C=C1)C(C(C(=O)O)N)C(F)(F)F
InChI:	InChI=1S/C10H10F3NO2/c11-10(12,13)7(8(14)9(15)16)6-4-2-1-3-5-6/h1-5,7-8H,14H2,(H,15,16)
InChI Key:	HCFBWJOBUKKGCG-UHFFFAOYSA-N
References:	Hollunger, G. et al. Acta Pharmacol. Toxicol., 34, 391 (1974); Bagchi, S.P. et al. Biochem. Pharmacol., 26, 900 (1977).

Complexity:	249
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	233.06636305
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	233.06636305
Rotatable Bond Count:	3
Topological Polar Surface Area:	63.3Å²
Undefined Atom Stereocenter Count:	2
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.5