4-amino-4-[4-(difluoromethyl)-2-methoxyphenyl]butanoic acid

C12H15F2NO3 — CID 117401237

IUPAC4-amino-4-[4-(difluoromethyl)-2-methoxyphenyl]butanoic acid
SMILESCOc1cc(C(F)F)ccc1C(N)CCC(=O)O
InChIInChI=1S/C12H15F2NO3/c1-18-10-6-7(12(13)14)2-3-8(10)9(15)4-5-11(16)17/h2-3,6,9,12H,4-5,15H2,1H3,(H,16,17)
InChIKeyAXHAYRJNYNWIGH-UHFFFAOYSA-N
MW259.25 g/mol
LogP2.50
Rot. Bonds6

About 4-amino-4-[4-(difluoromethyl)-2-methoxyphenyl]butanoic acid

4-amino-4-[4-(difluoromethyl)-2-methoxyphenyl]butanoic acid (PubChem CID 117401237) has the molecular formula C12H15F2NO3 and a molecular weight of 259.25 g/mol. Its IUPAC name is 4-amino-4-[4-(difluoromethyl)-2-methoxyphenyl]butanoic acid.

Molecular Properties

Compound Name4-amino-4-[4-(difluoromethyl)-2-methoxyphenyl]butanoic acid
PubChem CID117401237
Molecular FormulaC12H15F2NO3
Molecular Weight259.25 g/mol
Exact Mass259.10
IUPAC Name4-amino-4-[4-(difluoromethyl)-2-methoxyphenyl]butanoic acid
SMILESCOc1cc(C(F)F)ccc1C(N)CCC(=O)O
InChIInChI=1S/C12H15F2NO3/c1-18-10-6-7(12(13)14)2-3-8(10)9(15)4-5-11(16)17/h2-3,6,9,12H,4-5,15H2,1H3,(H,16,17)
InChIKeyAXHAYRJNYNWIGH-UHFFFAOYSA-N
XLogP2.50
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-amino-4-[4-(difluoromethyl)-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-4-[5-(difluoromethyl)-2,4-dimethoxyphenyl]butanoic acid
CID 117467143
4-amino-4-(2-methoxy-5-propan-2-ylphenyl)butanoic acid
CID 112511871
4-amino-4-[2-(difluoromethyl)-4,5-dimethoxyphenyl]butanoic acid
CID 117467139
4-amino-4-(2,4,5-trimethoxyphenyl)butanoic acid
CID 115005610
4-amino-4-[2-chloro-4-(difluoromethyl)phenyl]butanoic acid
CID 117413959
methyl 4-amino-4-(2-methoxy-4-propan-2-ylphenyl)butanoate
CID 116940203
4-amino-4-(2-methoxy-4-methylsulfonylphenyl)butanoic acid
CID 117463611
4-amino-4-(4-fluoro-2,5-dimethoxyphenyl)butanoic acid
CID 117395965
4-amino-4-(4-hydroxy-3-methoxyphenyl)butanoic acid
CID 165346911
4-amino-4-(4-chloro-2,5-dimethoxyphenyl)butanoic acid
CID 117436981
4-amino-4-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]butanoic acid
CID 117435434
4-amino-4-(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)butanoic acid
CID 117412985

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-[4-(difluoromethyl)-2-methoxyphenyl]butanoic acid?
The IUPAC name of 4-amino-4-[4-(difluoromethyl)-2-methoxyphenyl]butanoic acid (CID 117401237) is 4-amino-4-[4-(difluoromethyl)-2-methoxyphenyl]butanoic acid.
What is the SMILES notation for 4-amino-4-[4-(difluoromethyl)-2-methoxyphenyl]butanoic acid?
The canonical SMILES for 4-amino-4-[4-(difluoromethyl)-2-methoxyphenyl]butanoic acid is COc1cc(C(F)F)ccc1C(N)CCC(=O)O.
What is the InChIKey of 4-amino-4-[4-(difluoromethyl)-2-methoxyphenyl]butanoic acid?
The InChIKey is AXHAYRJNYNWIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO3/c1-18-10-6-7(12(13)14)2-3-8(10)9(15)4-5-11(16)17/h2-3,6,9,12H,4-5,15H2,1H3,(H,16,17).
What are the key properties of 4-amino-4-[4-(difluoromethyl)-2-methoxyphenyl]butanoic acid?
4-amino-4-[4-(difluoromethyl)-2-methoxyphenyl]butanoic acid has a molecular weight of 259.25 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-[4-(difluoromethyl)-2-methoxyphenyl]butanoic acid is sourced from PubChem (CID 117401237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).