3,4-bis(2-fluorophenyl)-4-pentylcyclohexane-1-carboxylic acid

C24H28F2O2 — CID 70260223

IUPAC3,4-bis(2-fluorophenyl)-4-pentylcyclohexane-1-carboxylic acid
SMILESCCCCCC1(c2ccccc2F)CCC(C(=O)O)CC1c1ccccc1F
InChIInChI=1S/C24H28F2O2/c1-2-3-8-14-24(19-10-5-7-12-22(19)26)15-13-17(23(27)28)16-20(24)18-9-4-6-11-21(18)25/h4-7,9-12,17,20H,2-3,8,13-16H2,1H3,(H,27,28)
InChIKeyPGCSATAKDMFPNU-UHFFFAOYSA-N
MW386.48 g/mol
LogP6.45
Rot. Bonds7

About 3,4-bis(2-fluorophenyl)-4-pentylcyclohexane-1-carboxylic acid

3,4-bis(2-fluorophenyl)-4-pentylcyclohexane-1-carboxylic acid (PubChem CID 70260223) has the molecular formula C24H28F2O2 and a molecular weight of 386.48 g/mol. Its IUPAC name is 3,4-bis(2-fluorophenyl)-4-pentylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3,4-bis(2-fluorophenyl)-4-pentylcyclohexane-1-carboxylic acid
PubChem CID70260223
Molecular FormulaC24H28F2O2
Molecular Weight386.48 g/mol
Exact Mass386.21
IUPAC Name3,4-bis(2-fluorophenyl)-4-pentylcyclohexane-1-carboxylic acid
SMILESCCCCCC1(c2ccccc2F)CCC(C(=O)O)CC1c1ccccc1F
InChIInChI=1S/C24H28F2O2/c1-2-3-8-14-24(19-10-5-7-12-22(19)26)15-13-17(23(27)28)16-20(24)18-9-4-6-11-21(18)25/h4-7,9-12,17,20H,2-3,8,13-16H2,1H3,(H,27,28)
InChIKeyPGCSATAKDMFPNU-UHFFFAOYSA-N
XLogP6.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.48
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3,4-bis(2-fluorophenyl)-4-pentylcyclohexane-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 3,4-bis(2-fluorophenyl)-4-pentylcyclohexane-1-carboxylic acid?
The IUPAC name of 3,4-bis(2-fluorophenyl)-4-pentylcyclohexane-1-carboxylic acid (CID 70260223) is 3,4-bis(2-fluorophenyl)-4-pentylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 3,4-bis(2-fluorophenyl)-4-pentylcyclohexane-1-carboxylic acid?
The canonical SMILES for 3,4-bis(2-fluorophenyl)-4-pentylcyclohexane-1-carboxylic acid is CCCCCC1(c2ccccc2F)CCC(C(=O)O)CC1c1ccccc1F.
What is the InChIKey of 3,4-bis(2-fluorophenyl)-4-pentylcyclohexane-1-carboxylic acid?
The InChIKey is PGCSATAKDMFPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2O2/c1-2-3-8-14-24(19-10-5-7-12-22(19)26)15-13-17(23(27)28)16-20(24)18-9-4-6-11-21(18)25/h4-7,9-12,17,20H,2-3,8,13-16H2,1H3,(H,27,28).
What are the key properties of 3,4-bis(2-fluorophenyl)-4-pentylcyclohexane-1-carboxylic acid?
3,4-bis(2-fluorophenyl)-4-pentylcyclohexane-1-carboxylic acid has a molecular weight of 386.48 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(2-fluorophenyl)-4-pentylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 70260223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).