3,5-difluoro-4-hexoxybenzoic acid

C13H16F2O3 — CID 63183875

IUPAC3,5-difluoro-4-hexoxybenzoic acid
SMILESCCCCCCOc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C13H16F2O3/c1-2-3-4-5-6-18-12-10(14)7-9(13(16)17)8-11(12)15/h7-8H,2-6H2,1H3,(H,16,17)
InChIKeyPMRAFICWZXRZLV-UHFFFAOYSA-N
MW258.26 g/mol
LogP3.62
Rot. Bonds7

About 3,5-difluoro-4-hexoxybenzoic acid

3,5-difluoro-4-hexoxybenzoic acid (PubChem CID 63183875) has the molecular formula C13H16F2O3 and a molecular weight of 258.26 g/mol. Its IUPAC name is 3,5-difluoro-4-hexoxybenzoic acid.

Molecular Properties

Compound Name3,5-difluoro-4-hexoxybenzoic acid
PubChem CID63183875
Molecular FormulaC13H16F2O3
Molecular Weight258.26 g/mol
Exact Mass258.11
IUPAC Name3,5-difluoro-4-hexoxybenzoic acid
SMILESCCCCCCOc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C13H16F2O3/c1-2-3-4-5-6-18-12-10(14)7-9(13(16)17)8-11(12)15/h7-8H,2-6H2,1H3,(H,16,17)
InChIKeyPMRAFICWZXRZLV-UHFFFAOYSA-N
XLogP3.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3,5-difluoro-4-hexoxybenzoic 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

3,5-difluoro-4-(5-hydroxypentoxy)benzoic acid
CID 114216632
1-(3,5-difluoro-4-pentoxyphenyl)ethanone
CID 91657642
3,4,5-tri(dotriacontoxy)benzoic acid
CID 175251089
3,5-difluoro-4-(3-fluoropropoxy)benzoic acid
CID 81105938
3,5-dimethoxy-4-octadecoxybenzoic acid
CID 70585475
4-hexoxy-3,5-dimethoxybenzoic acid
CID 10265785
3-fluoro-4-octoxybenzoic acid;hydrochloride
CID 70117838
5-nonoxybenzene-1,3-dicarboxylic acid
CID 101082617
1,2,3,4,5,6-hexakis(4-decoxy-3,5-difluorophenyl)benzene
CID 101373438
methyl 4-butoxy-3,5-difluorobenzoate
CID 118685930
3,5-difluoro-4-hexoxy-N'-hydroxybenzenecarboximidamide
CID 81285934
6-[2-(3,5-difluoro-4-pentoxyphenyl)ethynyl]naphthalene-2-carboxylic acid
CID 176587058

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-hexoxybenzoic acid?
The IUPAC name of 3,5-difluoro-4-hexoxybenzoic acid (CID 63183875) is 3,5-difluoro-4-hexoxybenzoic acid.
What is the SMILES notation for 3,5-difluoro-4-hexoxybenzoic acid?
The canonical SMILES for 3,5-difluoro-4-hexoxybenzoic acid is CCCCCCOc1c(F)cc(C(=O)O)cc1F.
What is the InChIKey of 3,5-difluoro-4-hexoxybenzoic acid?
The InChIKey is PMRAFICWZXRZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O3/c1-2-3-4-5-6-18-12-10(14)7-9(13(16)17)8-11(12)15/h7-8H,2-6H2,1H3,(H,16,17).
What are the key properties of 3,5-difluoro-4-hexoxybenzoic acid?
3,5-difluoro-4-hexoxybenzoic acid has a molecular weight of 258.26 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-hexoxybenzoic acid is sourced from PubChem (CID 63183875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).