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

C23H40F2O2 — CID 18659012

IUPAC2,2-difluoroethyl 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCCCCCC1CCC(C2CCC(C(=O)OCC(F)F)CC2)CC1
InChIInChI=1S/C23H40F2O2/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/h18-22H,2-17H2,1H3
InChIKeyRGIZQTGPNWHZRJ-UHFFFAOYSA-N
MW386.57 g/mol
LogP7.16
Rot. Bonds11

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

2,2-difluoroethyl 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 18659012) has the molecular formula C23H40F2O2 and a molecular weight of 386.57 g/mol. Its IUPAC name is 2,2-difluoroethyl 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name2,2-difluoroethyl 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID18659012
Molecular FormulaC23H40F2O2
Molecular Weight386.57 g/mol
Exact Mass386.30
IUPAC Name2,2-difluoroethyl 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCCCCCC1CCC(C2CCC(C(=O)OCC(F)F)CC2)CC1
InChIInChI=1S/C23H40F2O2/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/h18-22H,2-17H2,1H3
InChIKeyRGIZQTGPNWHZRJ-UHFFFAOYSA-N
XLogP7.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.57
LogP ≤ 57.16
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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Related Compounds

4-Propylcyclohexyl (trans(trans(trans)))-4'-propyl(1,1'-bicyclohexyl)-4-carboxylate
CID 550127
Cyclohexanecarboxylic acid, 4-pentyl-, 4-propylcyclohexyl ester
CID 557716
4-Propylcyclohexyl (trans(trans(trans)))-4'-butyl(1,1'-bicyclohexyl)-4-carboxylate
CID 557581
trans-4-Trifluoromethylcyclohexyl trans-4-pentylcyclohexanecarboxylate
CID 14875956
4-Propylcyclohexyl (trans(trans(trans)))-4'-pentyl(1,1'-bicyclohexyl)-4-carboxylate
CID 20135153
4'-Propyl-bicyclohexyl-4-carboxylic acid 2,2,2-trifluoro-ethyl ester
CID 20614977
2cHCaA4OcH
CID 21351035
2cHCaAFcH
CID 21351042
3bcHCaA5cH
CID 71130126
5cHCaAFcH
CID 145818934
Cyclohexanecarboxylic acid, 4-propyl-, 4-propylcyclohexyl ester
CID 598625
3bcHCaA4cH
CID 169544714

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of 2,2-difluoroethyl 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate (CID 18659012) is 2,2-difluoroethyl 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for 2,2-difluoroethyl 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for 2,2-difluoroethyl 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate is CCCCCCCCC1CCC(C2CCC(C(=O)OCC(F)F)CC2)CC1.
What is the InChIKey of 2,2-difluoroethyl 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is RGIZQTGPNWHZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40F2O2/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/h18-22H,2-17H2,1H3.
What are the key properties of 2,2-difluoroethyl 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate?
2,2-difluoroethyl 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 386.57 g/mol, XLogP of 7.16, 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-octylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 18659012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).