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

C13H15FN2O2 — CID 62042864

IUPAC4-(4-cyano-2-fluoroanilino)-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)Nc1ccc(C#N)cc1F
InChIInChI=1S/C13H15FN2O2/c1-13(2,6-5-12(17)18)16-11-4-3-9(8-15)7-10(11)14/h3-4,7,16H,5-6H2,1-2H3,(H,17,18)
InChIKeyQMMXFAKSAWJIJQ-UHFFFAOYSA-N
MW250.27 g/mol
LogP2.75
Rot. Bonds5

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

4-(4-cyano-2-fluoroanilino)-4-methylpentanoic acid (PubChem CID 62042864) has the molecular formula C13H15FN2O2 and a molecular weight of 250.27 g/mol. Its IUPAC name is 4-(4-cyano-2-fluoroanilino)-4-methylpentanoic acid.

Molecular Properties

Compound Name4-(4-cyano-2-fluoroanilino)-4-methylpentanoic acid
PubChem CID62042864
Molecular FormulaC13H15FN2O2
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Name4-(4-cyano-2-fluoroanilino)-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)Nc1ccc(C#N)cc1F
InChIInChI=1S/C13H15FN2O2/c1-13(2,6-5-12(17)18)16-11-4-3-9(8-15)7-10(11)14/h3-4,7,16H,5-6H2,1-2H3,(H,17,18)
InChIKeyQMMXFAKSAWJIJQ-UHFFFAOYSA-N
XLogP2.75
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-cyano-4-methylanilino)-4-methylpentanoic acid
CID 114016718
2-(4-cyano-2-fluoroanilino)-2-phenylpropanoic acid
CID 62489235
2-bromo-N-(4-cyano-2-fluorophenyl)-2-methylpropanamide
CID 114328975
N-(4-cyano-2-fluorophenyl)acetamide
CID 11344323
2-(4-cyano-2-fluoroanilino)propanoic acid
CID 43656940
4-[(4-cyanophenyl)carbamoylamino]-4-methylpentanoic acid
CID 62043313
3-fluoro-4-[(2-hydroxy-2,4-dimethylpentyl)amino]benzonitrile
CID 66180391
3-fluoro-4-[[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]amino]benzonitrile
CID 96528604
2-(4-cyano-2-fluoroanilino)-4-methoxybutanoic acid
CID 62478283
3-fluoro-4-(methylamino)benzonitrile
CID 21029569
3-fluoro-4-[(2-methyl-2-phenylpropyl)amino]benzonitrile
CID 60988142
N-butan-2-yl-3-(4-cyano-2-fluoroanilino)propanamide
CID 61021223

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-2-fluoroanilino)-4-methylpentanoic acid?
The IUPAC name of 4-(4-cyano-2-fluoroanilino)-4-methylpentanoic acid (CID 62042864) is 4-(4-cyano-2-fluoroanilino)-4-methylpentanoic acid.
What is the SMILES notation for 4-(4-cyano-2-fluoroanilino)-4-methylpentanoic acid?
The canonical SMILES for 4-(4-cyano-2-fluoroanilino)-4-methylpentanoic acid is CC(C)(CCC(=O)O)Nc1ccc(C#N)cc1F.
What is the InChIKey of 4-(4-cyano-2-fluoroanilino)-4-methylpentanoic acid?
The InChIKey is QMMXFAKSAWJIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2/c1-13(2,6-5-12(17)18)16-11-4-3-9(8-15)7-10(11)14/h3-4,7,16H,5-6H2,1-2H3,(H,17,18).
What are the key properties of 4-(4-cyano-2-fluoroanilino)-4-methylpentanoic acid?
4-(4-cyano-2-fluoroanilino)-4-methylpentanoic acid has a molecular weight of 250.27 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-2-fluoroanilino)-4-methylpentanoic acid is sourced from PubChem (CID 62042864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).