3,4-difluoro-5-(2-methylpropoxy)benzoic acid

C11H12F2O3 — CID 91655660

IUPAC3,4-difluoro-5-(2-methylpropoxy)benzoic acid
SMILESCC(C)COc1cc(C(=O)O)cc(F)c1F
InChIInChI=1S/C11H12F2O3/c1-6(2)5-16-9-4-7(11(14)15)3-8(12)10(9)13/h3-4,6H,5H2,1-2H3,(H,14,15)
InChIKeyRHYBXBJGDLRTLI-UHFFFAOYSA-N
MW230.21 g/mol
LogP2.70
Rot. Bonds4

About 3,4-difluoro-5-(2-methylpropoxy)benzoic acid

3,4-difluoro-5-(2-methylpropoxy)benzoic acid (PubChem CID 91655660) has the molecular formula C11H12F2O3 and a molecular weight of 230.21 g/mol. Its IUPAC name is 3,4-difluoro-5-(2-methylpropoxy)benzoic acid.

Molecular Properties

Compound Name3,4-difluoro-5-(2-methylpropoxy)benzoic acid
PubChem CID91655660
Molecular FormulaC11H12F2O3
Molecular Weight230.21 g/mol
Exact Mass230.08
IUPAC Name3,4-difluoro-5-(2-methylpropoxy)benzoic acid
SMILESCC(C)COc1cc(C(=O)O)cc(F)c1F
InChIInChI=1S/C11H12F2O3/c1-6(2)5-16-9-4-7(11(14)15)3-8(12)10(9)13/h3-4,6H,5H2,1-2H3,(H,14,15)
InChIKeyRHYBXBJGDLRTLI-UHFFFAOYSA-N
XLogP2.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.21
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3,4-difluoro-5-(2-methylpropoxy)benzoic 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

3-(4-fluorophenoxy)-5-(2-methylpropoxy)benzoic acid
CID 66970051
4-(1-carboxyethoxy)-3,5-difluorobenzoic acid
CID 79892067
4-butan-2-yloxy-3,5-difluorobenzoic acid
CID 63183576
3-acetyl-4-(2-methylpropoxy)benzoic acid
CID 97033854
3-ethoxycarbonyl-5-(2-methylpropoxy)benzoic acid
CID 67305199
4-(1-ethoxypropan-2-yloxy)-3,5-difluorobenzoic acid
CID 103487163
1,2,4,5-tetrafluoro-3-(2-methylpropoxy)benzene
CID 58298374
5-(2-methylpropoxycarbonyl)benzene-1,3-dicarboxylic acid
CID 91210060
6-methoxycarbonyl-5-(2-methylpropoxy)pyridine-3-carboxylic acid
CID 19960366
4-(3-ethoxy-2-hydroxypropoxy)-3,5-difluorobenzoic acid
CID 79892068
5-(2-hydroxypropoxy)benzene-1,3-dicarboxylic acid
CID 139699920
2,6-bis(2-methylpropoxy)benzoic acid
CID 15219087

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-5-(2-methylpropoxy)benzoic acid?
The IUPAC name of 3,4-difluoro-5-(2-methylpropoxy)benzoic acid (CID 91655660) is 3,4-difluoro-5-(2-methylpropoxy)benzoic acid.
What is the SMILES notation for 3,4-difluoro-5-(2-methylpropoxy)benzoic acid?
The canonical SMILES for 3,4-difluoro-5-(2-methylpropoxy)benzoic acid is CC(C)COc1cc(C(=O)O)cc(F)c1F.
What is the InChIKey of 3,4-difluoro-5-(2-methylpropoxy)benzoic acid?
The InChIKey is RHYBXBJGDLRTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O3/c1-6(2)5-16-9-4-7(11(14)15)3-8(12)10(9)13/h3-4,6H,5H2,1-2H3,(H,14,15).
What are the key properties of 3,4-difluoro-5-(2-methylpropoxy)benzoic acid?
3,4-difluoro-5-(2-methylpropoxy)benzoic acid has a molecular weight of 230.21 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-5-(2-methylpropoxy)benzoic acid is sourced from PubChem (CID 91655660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).