3-cyano-3-(5-fluoro-2-methoxyphenyl)butanoic acid

C12H12FNO3 — CID 146308166

IUPAC3-cyano-3-(5-fluoro-2-methoxyphenyl)butanoic acid
SMILESCOc1ccc(F)cc1C(C)(C#N)CC(=O)O
InChIInChI=1S/C12H12FNO3/c1-12(7-14,6-11(15)16)9-5-8(13)3-4-10(9)17-2/h3-5H,6H2,1-2H3,(H,15,16)
InChIKeySVXCVUFDOZGBEV-UHFFFAOYSA-N
MW237.23 g/mol
LogP2.09
Rot. Bonds4

About 3-cyano-3-(5-fluoro-2-methoxyphenyl)butanoic acid

3-cyano-3-(5-fluoro-2-methoxyphenyl)butanoic acid (PubChem CID 146308166) has the molecular formula C12H12FNO3 and a molecular weight of 237.23 g/mol. Its IUPAC name is 3-cyano-3-(5-fluoro-2-methoxyphenyl)butanoic acid.

Molecular Properties

Compound Name3-cyano-3-(5-fluoro-2-methoxyphenyl)butanoic acid
PubChem CID146308166
Molecular FormulaC12H12FNO3
Molecular Weight237.23 g/mol
Exact Mass237.08
IUPAC Name3-cyano-3-(5-fluoro-2-methoxyphenyl)butanoic acid
SMILESCOc1ccc(F)cc1C(C)(C#N)CC(=O)O
InChIInChI=1S/C12H12FNO3/c1-12(7-14,6-11(15)16)9-5-8(13)3-4-10(9)17-2/h3-5H,6H2,1-2H3,(H,15,16)
InChIKeySVXCVUFDOZGBEV-UHFFFAOYSA-N
XLogP2.09
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-cyano-3-(5-fluoro-2-methoxyphenyl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-3-(5-fluoro-2-methoxyphenyl)-3-methylbutanoic acid;hydrochloride
CID 146308272
(2S)-2-amino-2-(5-fluoro-2-methoxyphenyl)propanenitrile
CID 94679966
2-(5-fluoro-2-methoxyphenyl)-N',N',2-trimethylpropanehydrazide
CID 116848201
5-bromo-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-one
CID 69352095
5-(5-fluoro-2-methoxyphenyl)-5-methylhexan-2-one
CID 142814279
2-(5-fluoro-2-methoxyphenyl)-2-hydrazinylpropanoic acid
CID 82128315
(2S)-2-(5-fluoro-2-methoxyphenyl)butan-2-ol
CID 97294141
1-amino-2-(5-fluoro-2-methoxyphenyl)propan-2-ol
CID 79003647
4-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 24727272
3-[5-(1-fluoroethyl)-2-methoxyphenyl]-3-methylbutanoic acid
CID 117389154
2-[(3,5-dimethylphenyl)methyl]-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentanoic acid
CID 22284927
3-(5-iodo-2-methoxyphenyl)-3-methylbutanoic acid
CID 79830010

Frequently Asked Questions

What is the IUPAC name of 3-cyano-3-(5-fluoro-2-methoxyphenyl)butanoic acid?
The IUPAC name of 3-cyano-3-(5-fluoro-2-methoxyphenyl)butanoic acid (CID 146308166) is 3-cyano-3-(5-fluoro-2-methoxyphenyl)butanoic acid.
What is the SMILES notation for 3-cyano-3-(5-fluoro-2-methoxyphenyl)butanoic acid?
The canonical SMILES for 3-cyano-3-(5-fluoro-2-methoxyphenyl)butanoic acid is COc1ccc(F)cc1C(C)(C#N)CC(=O)O.
What is the InChIKey of 3-cyano-3-(5-fluoro-2-methoxyphenyl)butanoic acid?
The InChIKey is SVXCVUFDOZGBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO3/c1-12(7-14,6-11(15)16)9-5-8(13)3-4-10(9)17-2/h3-5H,6H2,1-2H3,(H,15,16).
What are the key properties of 3-cyano-3-(5-fluoro-2-methoxyphenyl)butanoic acid?
3-cyano-3-(5-fluoro-2-methoxyphenyl)butanoic acid has a molecular weight of 237.23 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-3-(5-fluoro-2-methoxyphenyl)butanoic acid is sourced from PubChem (CID 146308166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).