(2S)-3-(3-fluoroanilino)-2-(4-fluorophenyl)propanoic acid

C15H13F2NO2 — CID 118033455

IUPAC(2S)-3-(3-fluoroanilino)-2-(4-fluorophenyl)propanoic acid
SMILESO=C(O)[C@H](CNc1cccc(F)c1)c1ccc(F)cc1
InChIInChI=1S/C15H13F2NO2/c16-11-6-4-10(5-7-11)14(15(19)20)9-18-13-3-1-2-12(17)8-13/h1-8,14,18H,9H2,(H,19,20)/t14-/m1/s1
InChIKeyXVACVQWFEYIPBP-CQSZACIVSA-N
MW277.27 g/mol
LogP3.25
Rot. Bonds5

About (2S)-3-(3-fluoroanilino)-2-(4-fluorophenyl)propanoic acid

(2S)-3-(3-fluoroanilino)-2-(4-fluorophenyl)propanoic acid (PubChem CID 118033455) has the molecular formula C15H13F2NO2 and a molecular weight of 277.27 g/mol. Its IUPAC name is (2S)-3-(3-fluoroanilino)-2-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(3-fluoroanilino)-2-(4-fluorophenyl)propanoic acid
PubChem CID118033455
Molecular FormulaC15H13F2NO2
Molecular Weight277.27 g/mol
Exact Mass277.09
IUPAC Name(2S)-3-(3-fluoroanilino)-2-(4-fluorophenyl)propanoic acid
SMILESO=C(O)[C@H](CNc1cccc(F)c1)c1ccc(F)cc1
InChIInChI=1S/C15H13F2NO2/c16-11-6-4-10(5-7-11)14(15(19)20)9-18-13-3-1-2-12(17)8-13/h1-8,14,18H,9H2,(H,19,20)/t14-/m1/s1
InChIKeyXVACVQWFEYIPBP-CQSZACIVSA-N
XLogP3.25
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-iodoanilino)-2-phenylpropanoic acid
CID 64565441
3-(3-bromoanilino)-2-phenylpropanoic acid
CID 64567059
2-(3-fluoroanilino)-2-(4-fluorophenyl)acetic acid
CID 54890833
3-(carboxyamino)-2-(4-fluorophenyl)propanoic acid
CID 155055621
N-(2,2-difluoroethyl)-3-fluoroaniline
CID 60922269
3-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-2-phenylpropanoic acid
CID 81351937
3-(4-ethylanilino)-2-phenylpropanoic acid
CID 64566244
3-[2-(4-fluorophenyl)butanoylamino]-2-phenylpropanoic acid
CID 120528828
2-[2-[(3-fluoroanilino)methyl]phenyl]acetic acid
CID 115461455
1-(3-chlorophenyl)-2-(3-fluoroanilino)ethanol
CID 82045084
N'-(3-fluorophenyl)-N-phenylmethanediamine
CID 141068458
3-(3-chloro-4-cyanoanilino)-2-phenylpropanoic acid
CID 62945342

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-fluoroanilino)-2-(4-fluorophenyl)propanoic acid?
The IUPAC name of (2S)-3-(3-fluoroanilino)-2-(4-fluorophenyl)propanoic acid (CID 118033455) is (2S)-3-(3-fluoroanilino)-2-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for (2S)-3-(3-fluoroanilino)-2-(4-fluorophenyl)propanoic acid?
The canonical SMILES for (2S)-3-(3-fluoroanilino)-2-(4-fluorophenyl)propanoic acid is O=C(O)[C@H](CNc1cccc(F)c1)c1ccc(F)cc1.
What is the InChIKey of (2S)-3-(3-fluoroanilino)-2-(4-fluorophenyl)propanoic acid?
The InChIKey is XVACVQWFEYIPBP-CQSZACIVSA-N. The full InChI is InChI=1S/C15H13F2NO2/c16-11-6-4-10(5-7-11)14(15(19)20)9-18-13-3-1-2-12(17)8-13/h1-8,14,18H,9H2,(H,19,20)/t14-/m1/s1.
What are the key properties of (2S)-3-(3-fluoroanilino)-2-(4-fluorophenyl)propanoic acid?
(2S)-3-(3-fluoroanilino)-2-(4-fluorophenyl)propanoic acid has a molecular weight of 277.27 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-fluoroanilino)-2-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 118033455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).