(2S)-2-(3-chloro-4-cyanoanilino)-3-(4-fluorophenyl)propanoic acid

C16H12ClFN2O2 — CID 67105225

IUPAC(2S)-2-(3-chloro-4-cyanoanilino)-3-(4-fluorophenyl)propanoic acid
SMILESN#Cc1ccc(N[C@@H](Cc2ccc(F)cc2)C(=O)O)cc1Cl
InChIInChI=1S/C16H12ClFN2O2/c17-14-8-13(6-3-11(14)9-19)20-15(16(21)22)7-10-1-4-12(18)5-2-10/h1-6,8,15,20H,7H2,(H,21,22)/t15-/m0/s1
InChIKeyIBHNASFGEHVMJR-HNNXBMFYSA-N
MW318.74 g/mol
LogP3.46
Rot. Bonds5

About (2S)-2-(3-chloro-4-cyanoanilino)-3-(4-fluorophenyl)propanoic acid

(2S)-2-(3-chloro-4-cyanoanilino)-3-(4-fluorophenyl)propanoic acid (PubChem CID 67105225) has the molecular formula C16H12ClFN2O2 and a molecular weight of 318.74 g/mol. Its IUPAC name is (2S)-2-(3-chloro-4-cyanoanilino)-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-chloro-4-cyanoanilino)-3-(4-fluorophenyl)propanoic acid
PubChem CID67105225
Molecular FormulaC16H12ClFN2O2
Molecular Weight318.74 g/mol
Exact Mass318.06
IUPAC Name(2S)-2-(3-chloro-4-cyanoanilino)-3-(4-fluorophenyl)propanoic acid
SMILESN#Cc1ccc(N[C@@H](Cc2ccc(F)cc2)C(=O)O)cc1Cl
InChIInChI=1S/C16H12ClFN2O2/c17-14-8-13(6-3-11(14)9-19)20-15(16(21)22)7-10-1-4-12(18)5-2-10/h1-6,8,15,20H,7H2,(H,21,22)/t15-/m0/s1
InChIKeyIBHNASFGEHVMJR-HNNXBMFYSA-N
XLogP3.46
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.74
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-[1-(4-fluorophenyl)propan-2-ylamino]benzonitrile
CID 63511677
2-chloro-4-[1-(4-hydroxyphenyl)propan-2-ylamino]benzonitrile
CID 115494021
5-(3-chloro-4-cyanoanilino)-2-methylpentanoic acid
CID 104683258
(2S)-2-anilino-3-(4-cyanophenyl)propanoic acid
CID 164898714
N-(3-chloro-4-cyanophenyl)-2-(3,4-dichlorophenyl)acetamide
CID 2448530
2-amino-3-(3-chloro-4-cyanophenyl)propanoic acid;hydrochloride
CID 129164688
2-chloro-4-[1-(4-methoxyphenyl)propan-2-ylamino]benzonitrile
CID 43508838
2-(3-cyano-4-fluoroanilino)hexanoic acid
CID 103247911
2-chloro-5-[3-(4-fluorophenyl)-2-oxopropyl]benzonitrile
CID 165098058
3-(3-chloro-4-cyanoanilino)-2,2-dimethylpropanoic acid
CID 79624755
3-(3-chloro-4-cyanoanilino)-2-phenylpropanoic acid
CID 62945342
(3S)-3-(3-chloro-4-cyanoanilino)-4-(propan-2-ylamino)butanoic acid
CID 59516277

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-chloro-4-cyanoanilino)-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of (2S)-2-(3-chloro-4-cyanoanilino)-3-(4-fluorophenyl)propanoic acid (CID 67105225) is (2S)-2-(3-chloro-4-cyanoanilino)-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(3-chloro-4-cyanoanilino)-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for (2S)-2-(3-chloro-4-cyanoanilino)-3-(4-fluorophenyl)propanoic acid is N#Cc1ccc(N[C@@H](Cc2ccc(F)cc2)C(=O)O)cc1Cl.
What is the InChIKey of (2S)-2-(3-chloro-4-cyanoanilino)-3-(4-fluorophenyl)propanoic acid?
The InChIKey is IBHNASFGEHVMJR-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H12ClFN2O2/c17-14-8-13(6-3-11(14)9-19)20-15(16(21)22)7-10-1-4-12(18)5-2-10/h1-6,8,15,20H,7H2,(H,21,22)/t15-/m0/s1.
What are the key properties of (2S)-2-(3-chloro-4-cyanoanilino)-3-(4-fluorophenyl)propanoic acid?
(2S)-2-(3-chloro-4-cyanoanilino)-3-(4-fluorophenyl)propanoic acid has a molecular weight of 318.74 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-chloro-4-cyanoanilino)-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 67105225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).