2,2-difluoroethyl 4-(4-nonylphenyl)cyclohexane-1-carboxylate

C24H36F2O2 — CID 18659028

IUPAC2,2-difluoroethyl 4-(4-nonylphenyl)cyclohexane-1-carboxylate
SMILESCCCCCCCCCc1ccc(C2CCC(C(=O)OCC(F)F)CC2)cc1
InChIInChI=1S/C24H36F2O2/c1-2-3-4-5-6-7-8-9-19-10-12-20(13-11-19)21-14-16-22(17-15-21)24(27)28-18-23(25)26/h10-13,21-23H,2-9,14-18H2,1H3
InChIKeyFVCOFIOCNOKMEC-UHFFFAOYSA-N
MW394.55 g/mol
LogP7.06
Rot. Bonds12

About 2,2-difluoroethyl 4-(4-nonylphenyl)cyclohexane-1-carboxylate

2,2-difluoroethyl 4-(4-nonylphenyl)cyclohexane-1-carboxylate (PubChem CID 18659028) has the molecular formula C24H36F2O2 and a molecular weight of 394.55 g/mol. Its IUPAC name is 2,2-difluoroethyl 4-(4-nonylphenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name2,2-difluoroethyl 4-(4-nonylphenyl)cyclohexane-1-carboxylate
PubChem CID18659028
Molecular FormulaC24H36F2O2
Molecular Weight394.55 g/mol
Exact Mass394.27
IUPAC Name2,2-difluoroethyl 4-(4-nonylphenyl)cyclohexane-1-carboxylate
SMILESCCCCCCCCCc1ccc(C2CCC(C(=O)OCC(F)F)CC2)cc1
InChIInChI=1S/C24H36F2O2/c1-2-3-4-5-6-7-8-9-19-10-12-20(13-11-19)21-14-16-22(17-15-21)24(27)28-18-23(25)26/h10-13,21-23H,2-9,14-18H2,1H3
InChIKeyFVCOFIOCNOKMEC-UHFFFAOYSA-N
XLogP7.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.55
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2-difluoroethyl 4-(4-nonylphenyl)cyclohexane-1-carboxylate 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 2,2-difluoroethyl 4-(4-nonylphenyl)cyclohexane-1-carboxylate?
The IUPAC name of 2,2-difluoroethyl 4-(4-nonylphenyl)cyclohexane-1-carboxylate (CID 18659028) is 2,2-difluoroethyl 4-(4-nonylphenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for 2,2-difluoroethyl 4-(4-nonylphenyl)cyclohexane-1-carboxylate?
The canonical SMILES for 2,2-difluoroethyl 4-(4-nonylphenyl)cyclohexane-1-carboxylate is CCCCCCCCCc1ccc(C2CCC(C(=O)OCC(F)F)CC2)cc1.
What is the InChIKey of 2,2-difluoroethyl 4-(4-nonylphenyl)cyclohexane-1-carboxylate?
The InChIKey is FVCOFIOCNOKMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36F2O2/c1-2-3-4-5-6-7-8-9-19-10-12-20(13-11-19)21-14-16-22(17-15-21)24(27)28-18-23(25)26/h10-13,21-23H,2-9,14-18H2,1H3.
What are the key properties of 2,2-difluoroethyl 4-(4-nonylphenyl)cyclohexane-1-carboxylate?
2,2-difluoroethyl 4-(4-nonylphenyl)cyclohexane-1-carboxylate has a molecular weight of 394.55 g/mol, XLogP of 7.06, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl 4-(4-nonylphenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 18659028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).