2,6-difluoro-4-octan-2-yloxybenzoic acid

C15H20F2O3 — CID 123753531

IUPAC2,6-difluoro-4-octan-2-yloxybenzoic acid
SMILESCCCCCCC(C)Oc1cc(F)c(C(=O)O)c(F)c1
InChIInChI=1S/C15H20F2O3/c1-3-4-5-6-7-10(2)20-11-8-12(16)14(15(18)19)13(17)9-11/h8-10H,3-7H2,1-2H3,(H,18,19)
InChIKeyFYFSQGOHVPHAAB-UHFFFAOYSA-N
MW286.32 g/mol
LogP4.40
Rot. Bonds8

About 2,6-difluoro-4-octan-2-yloxybenzoic acid

2,6-difluoro-4-octan-2-yloxybenzoic acid (PubChem CID 123753531) has the molecular formula C15H20F2O3 and a molecular weight of 286.32 g/mol. Its IUPAC name is 2,6-difluoro-4-octan-2-yloxybenzoic acid.

Molecular Properties

Compound Name2,6-difluoro-4-octan-2-yloxybenzoic acid
PubChem CID123753531
Molecular FormulaC15H20F2O3
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Name2,6-difluoro-4-octan-2-yloxybenzoic acid
SMILESCCCCCCC(C)Oc1cc(F)c(C(=O)O)c(F)c1
InChIInChI=1S/C15H20F2O3/c1-3-4-5-6-7-10(2)20-11-8-12(16)14(15(18)19)13(17)9-11/h8-10H,3-7H2,1-2H3,(H,18,19)
InChIKeyFYFSQGOHVPHAAB-UHFFFAOYSA-N
XLogP4.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,6-difluoro-4-octan-2-yloxybenzoic 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

decan-2-yloxybenzene
CID 12838331
4-hexan-2-yloxybenzoic acid
CID 19593666
3-fluoro-4-(octan-2-yloxymethyl)benzoic acid
CID 63531152
2-[(2R)-octan-2-yl]oxybenzoic acid
CID 29003628
2-hydroxy-5-octadecan-2-yloxybenzenesulfonic acid
CID 88705531
1-[(2R)-octan-2-yl]oxy-4-[4-[(2R)-octan-2-yl]oxyphenyl]benzene
CID 139721951
6-(4-heptylphenoxy)heptanoic acid
CID 22902780
1-(3-fluoro-2-octan-2-yloxyphenyl)ethanone
CID 114058524
[(2R)-octan-2-yl] carbonofluoridate
CID 135080787
3-octan-2-yloxypyrazine-2-carboxylic acid
CID 55107810
1-methyl-4-tetradecan-2-yloxybenzene
CID 54164810
2-nitro-4-octan-2-yloxyphenol
CID 22922931

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-octan-2-yloxybenzoic acid?
The IUPAC name of 2,6-difluoro-4-octan-2-yloxybenzoic acid (CID 123753531) is 2,6-difluoro-4-octan-2-yloxybenzoic acid.
What is the SMILES notation for 2,6-difluoro-4-octan-2-yloxybenzoic acid?
The canonical SMILES for 2,6-difluoro-4-octan-2-yloxybenzoic acid is CCCCCCC(C)Oc1cc(F)c(C(=O)O)c(F)c1.
What is the InChIKey of 2,6-difluoro-4-octan-2-yloxybenzoic acid?
The InChIKey is FYFSQGOHVPHAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2O3/c1-3-4-5-6-7-10(2)20-11-8-12(16)14(15(18)19)13(17)9-11/h8-10H,3-7H2,1-2H3,(H,18,19).
What are the key properties of 2,6-difluoro-4-octan-2-yloxybenzoic acid?
2,6-difluoro-4-octan-2-yloxybenzoic acid has a molecular weight of 286.32 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-octan-2-yloxybenzoic acid is sourced from PubChem (CID 123753531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).