2,2,2-trifluoroethyl 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate

C18H29F3O2 — CID 20614977

IUPAC2,2,2-trifluoroethyl 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCC1CCC(C2CCC(C(=O)OCC(F)(F)F)CC2)CC1
InChIInChI=1S/C18H29F3O2/c1-2-3-13-4-6-14(7-5-13)15-8-10-16(11-9-15)17(22)23-12-18(19,20)21/h13-16H,2-12H2,1H3
InChIKeyYNMSJCWJAOJEAU-UHFFFAOYSA-N
MW334.42 g/mol
LogP5.50
Rot. Bonds5

About 2,2,2-trifluoroethyl 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate

2,2,2-trifluoroethyl 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 20614977) has the molecular formula C18H29F3O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID20614977
Molecular FormulaC18H29F3O2
Molecular Weight334.42 g/mol
Exact Mass334.21
IUPAC Name2,2,2-trifluoroethyl 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCC1CCC(C2CCC(C(=O)OCC(F)(F)F)CC2)CC1
InChIInChI=1S/C18H29F3O2/c1-2-3-13-4-6-14(7-5-13)15-8-10-16(11-9-15)17(22)23-12-18(19,20)21/h13-16H,2-12H2,1H3
InChIKeyYNMSJCWJAOJEAU-UHFFFAOYSA-N
XLogP5.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.42
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,2,2-trifluoroethyl 4-(4-propylcyclohexyl)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 2,2,2-trifluoroethyl 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate (CID 20614977) is 2,2,2-trifluoroethyl 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate is CCCC1CCC(C2CCC(C(=O)OCC(F)(F)F)CC2)CC1.
What is the InChIKey of 2,2,2-trifluoroethyl 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is YNMSJCWJAOJEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F3O2/c1-2-3-13-4-6-14(7-5-13)15-8-10-16(11-9-15)17(22)23-12-18(19,20)21/h13-16H,2-12H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
2,2,2-trifluoroethyl 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 334.42 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 20614977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).