1-[2,3-dihydroxy-6-(trifluoromethyl)phenyl]cyclohexane-1-carboxylic acid

C14H15F3O4 — CID 117489484

IUPAC1-[2,3-dihydroxy-6-(trifluoromethyl)phenyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(c2c(C(F)(F)F)ccc(O)c2O)CCCCC1
InChIInChI=1S/C14H15F3O4/c15-14(16,17)8-4-5-9(18)11(19)10(8)13(12(20)21)6-2-1-3-7-13/h4-5,18-19H,1-3,6-7H2,(H,20,21)
InChIKeyOTHJQUDRDKIUIH-UHFFFAOYSA-N
MW304.26 g/mol
LogP3.40
Rot. Bonds2

About 1-[2,3-dihydroxy-6-(trifluoromethyl)phenyl]cyclohexane-1-carboxylic acid

1-[2,3-dihydroxy-6-(trifluoromethyl)phenyl]cyclohexane-1-carboxylic acid (PubChem CID 117489484) has the molecular formula C14H15F3O4 and a molecular weight of 304.26 g/mol. Its IUPAC name is 1-[2,3-dihydroxy-6-(trifluoromethyl)phenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2,3-dihydroxy-6-(trifluoromethyl)phenyl]cyclohexane-1-carboxylic acid
PubChem CID117489484
Molecular FormulaC14H15F3O4
Molecular Weight304.26 g/mol
Exact Mass304.09
IUPAC Name1-[2,3-dihydroxy-6-(trifluoromethyl)phenyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(c2c(C(F)(F)F)ccc(O)c2O)CCCCC1
InChIInChI=1S/C14H15F3O4/c15-14(16,17)8-4-5-9(18)11(19)10(8)13(12(20)21)6-2-1-3-7-13/h4-5,18-19H,1-3,6-7H2,(H,20,21)
InChIKeyOTHJQUDRDKIUIH-UHFFFAOYSA-N
XLogP3.40
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 1-[2,3-dihydroxy-6-(trifluoromethyl)phenyl]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-dihydroxy-6-(trifluoromethyl)phenyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[2,3-dihydroxy-6-(trifluoromethyl)phenyl]cyclohexane-1-carboxylic acid (CID 117489484) is 1-[2,3-dihydroxy-6-(trifluoromethyl)phenyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[2,3-dihydroxy-6-(trifluoromethyl)phenyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[2,3-dihydroxy-6-(trifluoromethyl)phenyl]cyclohexane-1-carboxylic acid is O=C(O)C1(c2c(C(F)(F)F)ccc(O)c2O)CCCCC1.
What is the InChIKey of 1-[2,3-dihydroxy-6-(trifluoromethyl)phenyl]cyclohexane-1-carboxylic acid?
The InChIKey is OTHJQUDRDKIUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O4/c15-14(16,17)8-4-5-9(18)11(19)10(8)13(12(20)21)6-2-1-3-7-13/h4-5,18-19H,1-3,6-7H2,(H,20,21).
What are the key properties of 1-[2,3-dihydroxy-6-(trifluoromethyl)phenyl]cyclohexane-1-carboxylic acid?
1-[2,3-dihydroxy-6-(trifluoromethyl)phenyl]cyclohexane-1-carboxylic acid has a molecular weight of 304.26 g/mol, XLogP of 3.40, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-dihydroxy-6-(trifluoromethyl)phenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 117489484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).