4-(5-chloro-2-methoxyphenyl)-3,3-difluorobutanoic acid

C11H11ClF2O3 — CID 116839842

IUPAC4-(5-chloro-2-methoxyphenyl)-3,3-difluorobutanoic acid
SMILESCOc1ccc(Cl)cc1CC(F)(F)CC(=O)O
InChIInChI=1S/C11H11ClF2O3/c1-17-9-3-2-8(12)4-7(9)5-11(13,14)6-10(15)16/h2-4H,5-6H2,1H3,(H,15,16)
InChIKeyQWWLCJSYDCIPAA-UHFFFAOYSA-N
MW264.65 g/mol
LogP3.00
Rot. Bonds5

About 4-(5-chloro-2-methoxyphenyl)-3,3-difluorobutanoic acid

4-(5-chloro-2-methoxyphenyl)-3,3-difluorobutanoic acid (PubChem CID 116839842) has the molecular formula C11H11ClF2O3 and a molecular weight of 264.65 g/mol. Its IUPAC name is 4-(5-chloro-2-methoxyphenyl)-3,3-difluorobutanoic acid.

Molecular Properties

Compound Name4-(5-chloro-2-methoxyphenyl)-3,3-difluorobutanoic acid
PubChem CID116839842
Molecular FormulaC11H11ClF2O3
Molecular Weight264.65 g/mol
Exact Mass264.04
IUPAC Name4-(5-chloro-2-methoxyphenyl)-3,3-difluorobutanoic acid
SMILESCOc1ccc(Cl)cc1CC(F)(F)CC(=O)O
InChIInChI=1S/C11H11ClF2O3/c1-17-9-3-2-8(12)4-7(9)5-11(13,14)6-10(15)16/h2-4H,5-6H2,1H3,(H,15,16)
InChIKeyQWWLCJSYDCIPAA-UHFFFAOYSA-N
XLogP3.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.65
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(5-chloro-2-methoxyphenyl)-3,3-difluorobutanoic 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-(5-chloro-2-methoxyphenyl)-3-methyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 87209629
2-[(5-chloro-2-methoxyphenyl)methyl]-3-ethoxy-2-fluoro-3-oxopropanoic acid
CID 69019894
3-[(5-chloro-2-methoxyphenyl)methylamino]-3-methylbutanoic acid
CID 166241104
1-(5-chloro-2-methoxyphenyl)-4,4,4-trifluorobutan-2-one
CID 62620064
3,3-difluoro-4-(4-methoxy-2,5-dimethylphenyl)butanoic acid
CID 116839856
3-[2-(5-chloro-2-methoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 139017041
3-(5-chloro-2-methoxyphenyl)-2-cyclopropyl-2-methylpropanoic acid
CID 83148269
2-[(5-chloro-2-methoxyphenyl)methyl]-2-methylpropane-1,3-diol
CID 79016756
5-(5-chloro-2-methoxyphenyl)pentanoic acid
CID 93186212
1-(5-chloro-2-methoxyphenyl)-2-methylpentan-2-ol
CID 80557519
2-[2-(5-chloro-2-methoxyphenyl)ethyl-methylamino]acetic acid
CID 112519079
4-(5-chloro-2-methoxyphenyl)-2,2-dimethylbutanoic acid
CID 82120597

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methoxyphenyl)-3,3-difluorobutanoic acid?
The IUPAC name of 4-(5-chloro-2-methoxyphenyl)-3,3-difluorobutanoic acid (CID 116839842) is 4-(5-chloro-2-methoxyphenyl)-3,3-difluorobutanoic acid.
What is the SMILES notation for 4-(5-chloro-2-methoxyphenyl)-3,3-difluorobutanoic acid?
The canonical SMILES for 4-(5-chloro-2-methoxyphenyl)-3,3-difluorobutanoic acid is COc1ccc(Cl)cc1CC(F)(F)CC(=O)O.
What is the InChIKey of 4-(5-chloro-2-methoxyphenyl)-3,3-difluorobutanoic acid?
The InChIKey is QWWLCJSYDCIPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF2O3/c1-17-9-3-2-8(12)4-7(9)5-11(13,14)6-10(15)16/h2-4H,5-6H2,1H3,(H,15,16).
What are the key properties of 4-(5-chloro-2-methoxyphenyl)-3,3-difluorobutanoic acid?
4-(5-chloro-2-methoxyphenyl)-3,3-difluorobutanoic acid has a molecular weight of 264.65 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methoxyphenyl)-3,3-difluorobutanoic acid is sourced from PubChem (CID 116839842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).