2-(3-fluoroanilino)-4-phenylbutanoic acid

C16H16FNO2 — CID 62880426

IUPAC2-(3-fluoroanilino)-4-phenylbutanoic acid
SMILESO=C(O)C(CCc1ccccc1)Nc1cccc(F)c1
InChIInChI=1S/C16H16FNO2/c17-13-7-4-8-14(11-13)18-15(16(19)20)10-9-12-5-2-1-3-6-12/h1-8,11,15,18H,9-10H2,(H,19,20)
InChIKeyITZOWCYRLWNITO-UHFFFAOYSA-N
MW273.31 g/mol
LogP3.32
Rot. Bonds6

About 2-(3-fluoroanilino)-4-phenylbutanoic acid

2-(3-fluoroanilino)-4-phenylbutanoic acid (PubChem CID 62880426) has the molecular formula C16H16FNO2 and a molecular weight of 273.31 g/mol. Its IUPAC name is 2-(3-fluoroanilino)-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-(3-fluoroanilino)-4-phenylbutanoic acid
PubChem CID62880426
Molecular FormulaC16H16FNO2
Molecular Weight273.31 g/mol
Exact Mass273.12
IUPAC Name2-(3-fluoroanilino)-4-phenylbutanoic acid
SMILESO=C(O)C(CCc1ccccc1)Nc1cccc(F)c1
InChIInChI=1S/C16H16FNO2/c17-13-7-4-8-14(11-13)18-15(16(19)20)10-9-12-5-2-1-3-6-12/h1-8,11,15,18H,9-10H2,(H,19,20)
InChIKeyITZOWCYRLWNITO-UHFFFAOYSA-N
XLogP3.32
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-N-(4-phenylbutan-2-yl)aniline
CID 43095548
(2S)-2-[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 119366770
methyl 2-(4-fluoroanilino)-4-phenylbutanoate
CID 62881970
2-(3-fluoroanilino)-3-hydroxypropanamide
CID 104711180
(2S)-2-benzamido-4-phenylbutanoic acid
CID 22824842
fermium;2-(oxomethylamino)-4-phenylbutanoic acid
CID 166481870
(2R)-2-benzamido-3-(3-fluorophenyl)propanoic acid
CID 15679298
(2S)-2-amino-N-(3-fluorophenyl)-3-phenylpropanamide
CID 22691298
(2S)-4-phenyl-2-(2-phenylethylamino)butanoic acid
CID 141046981
(2S)-2-(fluoroamino)-3-(3-fluorophenyl)propanoic acid
CID 172693012
N-(3-fluorophenyl)-2-[methyl-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]amino]acetamide
CID 18078875
3-ethyl-2-(3-fluoroanilino)pentanoic acid
CID 61319324

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoroanilino)-4-phenylbutanoic acid?
The IUPAC name of 2-(3-fluoroanilino)-4-phenylbutanoic acid (CID 62880426) is 2-(3-fluoroanilino)-4-phenylbutanoic acid.
What is the SMILES notation for 2-(3-fluoroanilino)-4-phenylbutanoic acid?
The canonical SMILES for 2-(3-fluoroanilino)-4-phenylbutanoic acid is O=C(O)C(CCc1ccccc1)Nc1cccc(F)c1.
What is the InChIKey of 2-(3-fluoroanilino)-4-phenylbutanoic acid?
The InChIKey is ITZOWCYRLWNITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2/c17-13-7-4-8-14(11-13)18-15(16(19)20)10-9-12-5-2-1-3-6-12/h1-8,11,15,18H,9-10H2,(H,19,20).
What are the key properties of 2-(3-fluoroanilino)-4-phenylbutanoic acid?
2-(3-fluoroanilino)-4-phenylbutanoic acid has a molecular weight of 273.31 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoroanilino)-4-phenylbutanoic acid is sourced from PubChem (CID 62880426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).