(2S)-2-amino-3-(4-bromo-3-fluorophenyl)propanoic acid

(2S)-2-amino-3-(4-bromo-3-fluorophenyl)propanoic acid

CAS: 1270105-47-9

Formula: C9H9BrFNO2

SMILES: N[C@@H](CC1=CC(F)=C(Br)C=C1)C(O)=O

IUPAC: (2S)-2-amino-3-(4-bromo-3-fluorophenyl)propanoic acid

InChI: InChI=1S/C9H9BrFNO2/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8H,4,12H2,(H,13,14)/t8-/m0/s1

Composition: C (41.25%), H (3.46%), Br (30.49%), F (7.25%), N (5.34%), O (12.21%)

Molar Mass: 262.078

Atom Count: 23

Heavy Atom Count: 14

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	1
Exact Mass	260.98007
Formal Charge	0
FSP3	0.22
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	2
InChIKey	KNQZVZHVJCIMTL-QMMMGPOBSA-N
Lipinski's Rule of Five	1
Molar Refractivity	52.96
Topological Polar Surface Area	63.32
Polarizability	20.6
Ring Count	1
Rotatable Bond Count	3

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