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

C23H34F2O2 — CID 18659030

IUPAC2,2-difluoroethyl 4-(4-octylphenyl)cyclohexane-1-carboxylate
SMILESCCCCCCCCc1ccc(C2CCC(C(=O)OCC(F)F)CC2)cc1
InChIInChI=1S/C23H34F2O2/c1-2-3-4-5-6-7-8-18-9-11-19(12-10-18)20-13-15-21(16-14-20)23(26)27-17-22(24)25/h9-12,20-22H,2-8,13-17H2,1H3
InChIKeyHKYMEFHENWIIDV-UHFFFAOYSA-N
MW380.52 g/mol
LogP6.67
Rot. Bonds11

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

2,2-difluoroethyl 4-(4-octylphenyl)cyclohexane-1-carboxylate (PubChem CID 18659030) has the molecular formula C23H34F2O2 and a molecular weight of 380.52 g/mol. Its IUPAC name is 2,2-difluoroethyl 4-(4-octylphenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name2,2-difluoroethyl 4-(4-octylphenyl)cyclohexane-1-carboxylate
PubChem CID18659030
Molecular FormulaC23H34F2O2
Molecular Weight380.52 g/mol
Exact Mass380.25
IUPAC Name2,2-difluoroethyl 4-(4-octylphenyl)cyclohexane-1-carboxylate
SMILESCCCCCCCCc1ccc(C2CCC(C(=O)OCC(F)F)CC2)cc1
InChIInChI=1S/C23H34F2O2/c1-2-3-4-5-6-7-8-18-9-11-19(12-10-18)20-13-15-21(16-14-20)23(26)27-17-22(24)25/h9-12,20-22H,2-8,13-17H2,1H3
InChIKeyHKYMEFHENWIIDV-UHFFFAOYSA-N
XLogP6.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.52
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl 4-(4-octylphenyl)cyclohexane-1-carboxylate?
The IUPAC name of 2,2-difluoroethyl 4-(4-octylphenyl)cyclohexane-1-carboxylate (CID 18659030) is 2,2-difluoroethyl 4-(4-octylphenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for 2,2-difluoroethyl 4-(4-octylphenyl)cyclohexane-1-carboxylate?
The canonical SMILES for 2,2-difluoroethyl 4-(4-octylphenyl)cyclohexane-1-carboxylate is CCCCCCCCc1ccc(C2CCC(C(=O)OCC(F)F)CC2)cc1.
What is the InChIKey of 2,2-difluoroethyl 4-(4-octylphenyl)cyclohexane-1-carboxylate?
The InChIKey is HKYMEFHENWIIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34F2O2/c1-2-3-4-5-6-7-8-18-9-11-19(12-10-18)20-13-15-21(16-14-20)23(26)27-17-22(24)25/h9-12,20-22H,2-8,13-17H2,1H3.
What are the key properties of 2,2-difluoroethyl 4-(4-octylphenyl)cyclohexane-1-carboxylate?
2,2-difluoroethyl 4-(4-octylphenyl)cyclohexane-1-carboxylate has a molecular weight of 380.52 g/mol, XLogP of 6.67, 11 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-octylphenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 18659030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).