2-(4-cyano-2-fluoroanilino)-2-phenylpropanoic acid

C16H13FN2O2 — CID 62489235

IUPAC2-(4-cyano-2-fluoroanilino)-2-phenylpropanoic acid
SMILESCC(Nc1ccc(C#N)cc1F)(C(=O)O)c1ccccc1
InChIInChI=1S/C16H13FN2O2/c1-16(15(20)21,12-5-3-2-4-6-12)19-14-8-7-11(10-18)9-13(14)17/h2-9,19H,1H3,(H,20,21)
InChIKeyLBMPDJGUTNUUQG-UHFFFAOYSA-N
MW284.29 g/mol
LogP3.11
Rot. Bonds4

About 2-(4-cyano-2-fluoroanilino)-2-phenylpropanoic acid

2-(4-cyano-2-fluoroanilino)-2-phenylpropanoic acid (PubChem CID 62489235) has the molecular formula C16H13FN2O2 and a molecular weight of 284.29 g/mol. Its IUPAC name is 2-(4-cyano-2-fluoroanilino)-2-phenylpropanoic acid.

Molecular Properties

Compound Name2-(4-cyano-2-fluoroanilino)-2-phenylpropanoic acid
PubChem CID62489235
Molecular FormulaC16H13FN2O2
Molecular Weight284.29 g/mol
Exact Mass284.10
IUPAC Name2-(4-cyano-2-fluoroanilino)-2-phenylpropanoic acid
SMILESCC(Nc1ccc(C#N)cc1F)(C(=O)O)c1ccccc1
InChIInChI=1S/C16H13FN2O2/c1-16(15(20)21,12-5-3-2-4-6-12)19-14-8-7-11(10-18)9-13(14)17/h2-9,19H,1H3,(H,20,21)
InChIKeyLBMPDJGUTNUUQG-UHFFFAOYSA-N
XLogP3.11
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-[(2-methyl-2-phenylpropyl)amino]benzonitrile
CID 60988142
4-(4-cyano-2-fluoroanilino)-4-methylpentanoic acid
CID 62042864
2-(3,4-difluorophenyl)-2-(2-fluoroanilino)propanoic acid
CID 60994733
2-bromo-N-(4-cyano-2-fluorophenyl)-2-methylpropanamide
CID 114328975
N-(4-cyano-2-fluorophenyl)acetamide
CID 11344323
2-(3-bromophenyl)-2-(2-fluoroanilino)propanoic acid
CID 60994863
(2S)-2-amino-N-(4-cyano-2-fluorophenyl)-2-phenylacetamide
CID 104898247
2-(4-cyano-2-fluoroanilino)propanoic acid
CID 43656940
2-(4-cyano-2-fluoroanilino)-N-[(1S)-1-phenylethyl]acetamide
CID 99637713
2-(4-cyano-2-fluoroanilino)-N-[(1R)-1-phenylethyl]acetamide
CID 99637714
3-fluoro-4-(methylamino)benzonitrile
CID 21029569
2-anilino-2-(3-fluorophenyl)propanoic acid
CID 60991500

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-2-fluoroanilino)-2-phenylpropanoic acid?
The IUPAC name of 2-(4-cyano-2-fluoroanilino)-2-phenylpropanoic acid (CID 62489235) is 2-(4-cyano-2-fluoroanilino)-2-phenylpropanoic acid.
What is the SMILES notation for 2-(4-cyano-2-fluoroanilino)-2-phenylpropanoic acid?
The canonical SMILES for 2-(4-cyano-2-fluoroanilino)-2-phenylpropanoic acid is CC(Nc1ccc(C#N)cc1F)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-(4-cyano-2-fluoroanilino)-2-phenylpropanoic acid?
The InChIKey is LBMPDJGUTNUUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2/c1-16(15(20)21,12-5-3-2-4-6-12)19-14-8-7-11(10-18)9-13(14)17/h2-9,19H,1H3,(H,20,21).
What are the key properties of 2-(4-cyano-2-fluoroanilino)-2-phenylpropanoic acid?
2-(4-cyano-2-fluoroanilino)-2-phenylpropanoic acid has a molecular weight of 284.29 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-2-fluoroanilino)-2-phenylpropanoic acid is sourced from PubChem (CID 62489235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).