3-(3-cyano-4-fluoroanilino)-2-methylpropanoic acid

C11H11FN2O2 — CID 62316458

IUPAC3-(3-cyano-4-fluoroanilino)-2-methylpropanoic acid
SMILESCC(CNc1ccc(F)c(C#N)c1)C(=O)O
InChIInChI=1S/C11H11FN2O2/c1-7(11(15)16)6-14-9-2-3-10(12)8(4-9)5-13/h2-4,7,14H,6H2,1H3,(H,15,16)
InChIKeyLFNXPWXMDJAIRD-UHFFFAOYSA-N
MW222.22 g/mol
LogP1.83
Rot. Bonds4

About 3-(3-cyano-4-fluoroanilino)-2-methylpropanoic acid

3-(3-cyano-4-fluoroanilino)-2-methylpropanoic acid (PubChem CID 62316458) has the molecular formula C11H11FN2O2 and a molecular weight of 222.22 g/mol. Its IUPAC name is 3-(3-cyano-4-fluoroanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(3-cyano-4-fluoroanilino)-2-methylpropanoic acid
PubChem CID62316458
Molecular FormulaC11H11FN2O2
Molecular Weight222.22 g/mol
Exact Mass222.08
IUPAC Name3-(3-cyano-4-fluoroanilino)-2-methylpropanoic acid
SMILESCC(CNc1ccc(F)c(C#N)c1)C(=O)O
InChIInChI=1S/C11H11FN2O2/c1-7(11(15)16)6-14-9-2-3-10(12)8(4-9)5-13/h2-4,7,14H,6H2,1H3,(H,15,16)
InChIKeyLFNXPWXMDJAIRD-UHFFFAOYSA-N
XLogP1.83
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(3-cyano-4-fluoroanilino)-2-methylpropanoate
CID 62316630
2-fluoro-5-(2-methylpropylamino)benzonitrile
CID 62316780
methyl 2-bromo-3-(3-cyano-4-fluoroanilino)propanoate
CID 103247896
N-butan-2-yl-2-(3-cyano-4-fluoroanilino)acetamide
CID 62317351
2-fluoro-5-[(2-hydroxy-3-propan-2-yloxypropyl)amino]benzonitrile
CID 55058015
ethyl 4-(3-cyano-4-fluoroanilino)-3-hydroxybutanoate
CID 103247889
2-fluoro-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]benzonitrile
CID 63899643
(Z)-4-(3-cyano-4-fluoroanilino)-2-methylbut-2-enoic acid
CID 103247888
2-acetamido-3-(3,4-dicyanoanilino)propanoic acid
CID 107789426
5-(ethylamino)-2-fluorobenzonitrile
CID 62316083
2-(3-cyano-4-fluoroanilino)hexanoic acid
CID 103247911
(2S)-3-(4-chloroanilino)-2-methylpropanoic acid
CID 93107526

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyano-4-fluoroanilino)-2-methylpropanoic acid?
The IUPAC name of 3-(3-cyano-4-fluoroanilino)-2-methylpropanoic acid (CID 62316458) is 3-(3-cyano-4-fluoroanilino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(3-cyano-4-fluoroanilino)-2-methylpropanoic acid?
The canonical SMILES for 3-(3-cyano-4-fluoroanilino)-2-methylpropanoic acid is CC(CNc1ccc(F)c(C#N)c1)C(=O)O.
What is the InChIKey of 3-(3-cyano-4-fluoroanilino)-2-methylpropanoic acid?
The InChIKey is LFNXPWXMDJAIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O2/c1-7(11(15)16)6-14-9-2-3-10(12)8(4-9)5-13/h2-4,7,14H,6H2,1H3,(H,15,16).
What are the key properties of 3-(3-cyano-4-fluoroanilino)-2-methylpropanoic acid?
3-(3-cyano-4-fluoroanilino)-2-methylpropanoic acid has a molecular weight of 222.22 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyano-4-fluoroanilino)-2-methylpropanoic acid is sourced from PubChem (CID 62316458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).