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

C21H36F2O2 — CID 18659010

IUPAC2,2-difluoroethyl 4-(4-hexylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCCCC1CCC(C2CCC(C(=O)OCC(F)F)CC2)CC1
InChIInChI=1S/C21H36F2O2/c1-2-3-4-5-6-16-7-9-17(10-8-16)18-11-13-19(14-12-18)21(24)25-15-20(22)23/h16-20H,2-15H2,1H3
InChIKeyBRAWJYHLHNNPEK-UHFFFAOYSA-N
MW358.51 g/mol
LogP6.38
Rot. Bonds9

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

2,2-difluoroethyl 4-(4-hexylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 18659010) has the molecular formula C21H36F2O2 and a molecular weight of 358.51 g/mol. Its IUPAC name is 2,2-difluoroethyl 4-(4-hexylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name2,2-difluoroethyl 4-(4-hexylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID18659010
Molecular FormulaC21H36F2O2
Molecular Weight358.51 g/mol
Exact Mass358.27
IUPAC Name2,2-difluoroethyl 4-(4-hexylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCCCC1CCC(C2CCC(C(=O)OCC(F)F)CC2)CC1
InChIInChI=1S/C21H36F2O2/c1-2-3-4-5-6-16-7-9-17(10-8-16)18-11-13-19(14-12-18)21(24)25-15-20(22)23/h16-20H,2-15H2,1H3
InChIKeyBRAWJYHLHNNPEK-UHFFFAOYSA-N
XLogP6.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.51
LogP ≤ 56.38
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-hexylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of 2,2-difluoroethyl 4-(4-hexylcyclohexyl)cyclohexane-1-carboxylate (CID 18659010) is 2,2-difluoroethyl 4-(4-hexylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for 2,2-difluoroethyl 4-(4-hexylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for 2,2-difluoroethyl 4-(4-hexylcyclohexyl)cyclohexane-1-carboxylate is CCCCCCC1CCC(C2CCC(C(=O)OCC(F)F)CC2)CC1.
What is the InChIKey of 2,2-difluoroethyl 4-(4-hexylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is BRAWJYHLHNNPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36F2O2/c1-2-3-4-5-6-16-7-9-17(10-8-16)18-11-13-19(14-12-18)21(24)25-15-20(22)23/h16-20H,2-15H2,1H3.
What are the key properties of 2,2-difluoroethyl 4-(4-hexylcyclohexyl)cyclohexane-1-carboxylate?
2,2-difluoroethyl 4-(4-hexylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 358.51 g/mol, XLogP of 6.38, 9 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-hexylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 18659010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).