2-(2-cyano-4-fluoro-N-methylanilino)butanoic acid

C12H13FN2O2 — CID 63673420

IUPAC2-(2-cyano-4-fluoro-N-methylanilino)butanoic acid
SMILESCCC(C(=O)O)N(C)c1ccc(F)cc1C#N
InChIInChI=1S/C12H13FN2O2/c1-3-10(12(16)17)15(2)11-5-4-9(13)6-8(11)7-14/h4-6,10H,3H2,1-2H3,(H,16,17)
InChIKeyCNEKLDKEGNMAJU-UHFFFAOYSA-N
MW236.25 g/mol
LogP2.00
Rot. Bonds4

About 2-(2-cyano-4-fluoro-N-methylanilino)butanoic acid

2-(2-cyano-4-fluoro-N-methylanilino)butanoic acid (PubChem CID 63673420) has the molecular formula C12H13FN2O2 and a molecular weight of 236.25 g/mol. Its IUPAC name is 2-(2-cyano-4-fluoro-N-methylanilino)butanoic acid.

Molecular Properties

Compound Name2-(2-cyano-4-fluoro-N-methylanilino)butanoic acid
PubChem CID63673420
Molecular FormulaC12H13FN2O2
Molecular Weight236.25 g/mol
Exact Mass236.10
IUPAC Name2-(2-cyano-4-fluoro-N-methylanilino)butanoic acid
SMILESCCC(C(=O)O)N(C)c1ccc(F)cc1C#N
InChIInChI=1S/C12H13FN2O2/c1-3-10(12(16)17)15(2)11-5-4-9(13)6-8(11)7-14/h4-6,10H,3H2,1-2H3,(H,16,17)
InChIKeyCNEKLDKEGNMAJU-UHFFFAOYSA-N
XLogP2.00
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-cyano-N-ethyl-4-fluoroanilino)butanoic acid
CID 63672917
2-(4-cyano-N,3-dimethylanilino)butanoic acid
CID 81273602
2-(2-cyano-4-fluorophenyl)sulfanylbutanoic acid
CID 105355072
2-(3,5-difluoro-N-methyl-2-nitroanilino)butanoic acid
CID 115507434
5-fluoro-2-[3-hydroxybutyl(methyl)amino]benzonitrile
CID 115658291
2-[(3-cyano-4-fluorophenyl)sulfonyl-methylamino]butanoic acid
CID 63288354
3-[(2-cyano-4-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 55170970
2-(2-cyano-4-fluorophenyl)propanoic acid
CID 130135521
2-[cyclopropyl(methyl)amino]-5-fluorobenzonitrile
CID 63668009
2-(2-cyano-N-ethyl-4-fluoroanilino)-N-[(4-fluorophenyl)methyl]acetamide
CID 133400790
5-amino-2-[1-carboxypropyl(methyl)amino]benzoic acid
CID 64660956
2-[(3-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid
CID 107118791

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyano-4-fluoro-N-methylanilino)butanoic acid?
The IUPAC name of 2-(2-cyano-4-fluoro-N-methylanilino)butanoic acid (CID 63673420) is 2-(2-cyano-4-fluoro-N-methylanilino)butanoic acid.
What is the SMILES notation for 2-(2-cyano-4-fluoro-N-methylanilino)butanoic acid?
The canonical SMILES for 2-(2-cyano-4-fluoro-N-methylanilino)butanoic acid is CCC(C(=O)O)N(C)c1ccc(F)cc1C#N.
What is the InChIKey of 2-(2-cyano-4-fluoro-N-methylanilino)butanoic acid?
The InChIKey is CNEKLDKEGNMAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2/c1-3-10(12(16)17)15(2)11-5-4-9(13)6-8(11)7-14/h4-6,10H,3H2,1-2H3,(H,16,17).
What are the key properties of 2-(2-cyano-4-fluoro-N-methylanilino)butanoic acid?
2-(2-cyano-4-fluoro-N-methylanilino)butanoic acid has a molecular weight of 236.25 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyano-4-fluoro-N-methylanilino)butanoic acid is sourced from PubChem (CID 63673420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).