3-(2-cyano-N-ethyl-4-fluoroanilino)butanoic acid

C13H15FN2O2 — CID 63672917

IUPAC3-(2-cyano-N-ethyl-4-fluoroanilino)butanoic acid
SMILESCCN(c1ccc(F)cc1C#N)C(C)CC(=O)O
InChIInChI=1S/C13H15FN2O2/c1-3-16(9(2)6-13(17)18)12-5-4-11(14)7-10(12)8-15/h4-5,7,9H,3,6H2,1-2H3,(H,17,18)
InChIKeyZHMCAGUTTBMOBW-UHFFFAOYSA-N
MW250.27 g/mol
LogP2.39
Rot. Bonds5

About 3-(2-cyano-N-ethyl-4-fluoroanilino)butanoic acid

3-(2-cyano-N-ethyl-4-fluoroanilino)butanoic acid (PubChem CID 63672917) has the molecular formula C13H15FN2O2 and a molecular weight of 250.27 g/mol. Its IUPAC name is 3-(2-cyano-N-ethyl-4-fluoroanilino)butanoic acid.

Molecular Properties

Compound Name3-(2-cyano-N-ethyl-4-fluoroanilino)butanoic acid
PubChem CID63672917
Molecular FormulaC13H15FN2O2
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Name3-(2-cyano-N-ethyl-4-fluoroanilino)butanoic acid
SMILESCCN(c1ccc(F)cc1C#N)C(C)CC(=O)O
InChIInChI=1S/C13H15FN2O2/c1-3-16(9(2)6-13(17)18)12-5-4-11(14)7-10(12)8-15/h4-5,7,9H,3,6H2,1-2H3,(H,17,18)
InChIKeyZHMCAGUTTBMOBW-UHFFFAOYSA-N
XLogP2.39
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-cyano-4-fluoro-N-methylanilino)butanoic acid
CID 63673420
3-(2,4-difluoro-N-methylanilino)butanoic acid
CID 82115485
3-[(4-cyanoquinolin-2-yl)-ethylamino]butanoic acid
CID 63886385
2-[2-cyano-4-fluoro-N-(2-methylpropyl)anilino]acetamide
CID 63669381
5-fluoro-2-[3-hydroxybutyl(methyl)amino]benzonitrile
CID 115658291
2-(N-butan-2-yl-4-chloro-2-cyanoanilino)acetic acid
CID 62493291
2-(2-cyano-4-fluorophenyl)propanoic acid
CID 130135521
4-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 82016044
2-(2-cyano-N-ethyl-4-fluoroanilino)-N-[(4-fluorophenyl)methyl]acetamide
CID 133400790
N-butan-2-yl-2-(2-cyano-4-fluoroanilino)propanamide
CID 82015893
4-(3-cyano-4-fluorophenyl)-3-methyl-4-oxobutanoic acid
CID 107936552
3-(2-cyano-4-fluoroanilino)butanamide
CID 115684999

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyano-N-ethyl-4-fluoroanilino)butanoic acid?
The IUPAC name of 3-(2-cyano-N-ethyl-4-fluoroanilino)butanoic acid (CID 63672917) is 3-(2-cyano-N-ethyl-4-fluoroanilino)butanoic acid.
What is the SMILES notation for 3-(2-cyano-N-ethyl-4-fluoroanilino)butanoic acid?
The canonical SMILES for 3-(2-cyano-N-ethyl-4-fluoroanilino)butanoic acid is CCN(c1ccc(F)cc1C#N)C(C)CC(=O)O.
What is the InChIKey of 3-(2-cyano-N-ethyl-4-fluoroanilino)butanoic acid?
The InChIKey is ZHMCAGUTTBMOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2/c1-3-16(9(2)6-13(17)18)12-5-4-11(14)7-10(12)8-15/h4-5,7,9H,3,6H2,1-2H3,(H,17,18).
What are the key properties of 3-(2-cyano-N-ethyl-4-fluoroanilino)butanoic acid?
3-(2-cyano-N-ethyl-4-fluoroanilino)butanoic acid has a molecular weight of 250.27 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyano-N-ethyl-4-fluoroanilino)butanoic acid is sourced from PubChem (CID 63672917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).