4-[(4-fluorophenyl)methylamino]-3-methylbutanoic acid

C12H16FNO2 — CID 115219892

IUPAC4-[(4-fluorophenyl)methylamino]-3-methylbutanoic acid
SMILESCC(CNCc1ccc(F)cc1)CC(=O)O
InChIInChI=1S/C12H16FNO2/c1-9(6-12(15)16)7-14-8-10-2-4-11(13)5-3-10/h2-5,9,14H,6-8H2,1H3,(H,15,16)
InChIKeyOLAPOBYIKYAZSU-UHFFFAOYSA-N
MW225.26 g/mol
LogP2.03
Rot. Bonds6

About 4-[(4-fluorophenyl)methylamino]-3-methylbutanoic acid

4-[(4-fluorophenyl)methylamino]-3-methylbutanoic acid (PubChem CID 115219892) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methylamino]-3-methylbutanoic acid
PubChem CID115219892
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Name4-[(4-fluorophenyl)methylamino]-3-methylbutanoic acid
SMILESCC(CNCc1ccc(F)cc1)CC(=O)O
InChIInChI=1S/C12H16FNO2/c1-9(6-12(15)16)7-14-8-10-2-4-11(13)5-3-10/h2-5,9,14H,6-8H2,1H3,(H,15,16)
InChIKeyOLAPOBYIKYAZSU-UHFFFAOYSA-N
XLogP2.03
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-[(4-fluorophenyl)methylamino]butanoic acid
CID 69228997
4-[(4-methoxy-3-methylphenyl)methylamino]-3-methylbutanoic acid
CID 115219897
4-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-methylbutanoic acid
CID 81063431
2-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]propanoic acid
CID 103234637
3-methyl-4-[(2-oxo-1,3-dihydroindol-5-yl)methylamino]butanoic acid
CID 115219921
2-[(4-fluorophenyl)methylamino]-N-propan-2-ylpropanamide
CID 43084839
3-methyl-4-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]butanoic acid
CID 115219951
5-(4-fluoroanilino)-3-methyl-5-oxopentanoic acid
CID 2732332
3-hydroxy-4-[(4-methylsulfanylphenyl)methylamino]butanoic acid
CID 115123036
ethyl 4-(benzylamino)-3-methylbutanoate
CID 174566345
(3R)-3-(benzylamino)-4-(4-fluorophenyl)butanoic acid
CID 69228674
N-[(4-fluorophenyl)methyl]ethanamine
CID 4716481

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methylamino]-3-methylbutanoic acid?
The IUPAC name of 4-[(4-fluorophenyl)methylamino]-3-methylbutanoic acid (CID 115219892) is 4-[(4-fluorophenyl)methylamino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[(4-fluorophenyl)methylamino]-3-methylbutanoic acid?
The canonical SMILES for 4-[(4-fluorophenyl)methylamino]-3-methylbutanoic acid is CC(CNCc1ccc(F)cc1)CC(=O)O.
What is the InChIKey of 4-[(4-fluorophenyl)methylamino]-3-methylbutanoic acid?
The InChIKey is OLAPOBYIKYAZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2/c1-9(6-12(15)16)7-14-8-10-2-4-11(13)5-3-10/h2-5,9,14H,6-8H2,1H3,(H,15,16).
What are the key properties of 4-[(4-fluorophenyl)methylamino]-3-methylbutanoic acid?
4-[(4-fluorophenyl)methylamino]-3-methylbutanoic acid has a molecular weight of 225.26 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 115219892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).