(4-pentylcyclohexyl) 4-(trifluoromethyl)cyclohexane-1-carboxylate

C19H31F3O2 — CID 14875952

IUPAC(4-pentylcyclohexyl) 4-(trifluoromethyl)cyclohexane-1-carboxylate
SMILESCCCCCC1CCC(OC(=O)C2CCC(C(F)(F)F)CC2)CC1
InChIInChI=1S/C19H31F3O2/c1-2-3-4-5-14-6-12-17(13-7-14)24-18(23)15-8-10-16(11-9-15)19(20,21)22/h14-17H,2-13H2,1H3
InChIKeyNJOYFSCYJPCFOP-UHFFFAOYSA-N
MW348.45 g/mol
LogP6.04
Rot. Bonds6

About (4-pentylcyclohexyl) 4-(trifluoromethyl)cyclohexane-1-carboxylate

(4-pentylcyclohexyl) 4-(trifluoromethyl)cyclohexane-1-carboxylate (PubChem CID 14875952) has the molecular formula C19H31F3O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is (4-pentylcyclohexyl) 4-(trifluoromethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-pentylcyclohexyl) 4-(trifluoromethyl)cyclohexane-1-carboxylate
PubChem CID14875952
Molecular FormulaC19H31F3O2
Molecular Weight348.45 g/mol
Exact Mass348.23
IUPAC Name(4-pentylcyclohexyl) 4-(trifluoromethyl)cyclohexane-1-carboxylate
SMILESCCCCCC1CCC(OC(=O)C2CCC(C(F)(F)F)CC2)CC1
InChIInChI=1S/C19H31F3O2/c1-2-3-4-5-14-6-12-17(13-7-14)24-18(23)15-8-10-16(11-9-15)19(20,21)22/h14-17H,2-13H2,1H3
InChIKeyNJOYFSCYJPCFOP-UHFFFAOYSA-N
XLogP6.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.45
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4-pentylcyclohexyl) 4-(trifluoromethyl)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

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
3cHCaAMeOcH
CID 21351044
3bcHCaA5cH
CID 71130126
5cHCaAFcH
CID 145818934
3bcHCaA4cH
CID 169544714

Frequently Asked Questions

What is the IUPAC name of (4-pentylcyclohexyl) 4-(trifluoromethyl)cyclohexane-1-carboxylate?
The IUPAC name of (4-pentylcyclohexyl) 4-(trifluoromethyl)cyclohexane-1-carboxylate (CID 14875952) is (4-pentylcyclohexyl) 4-(trifluoromethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (4-pentylcyclohexyl) 4-(trifluoromethyl)cyclohexane-1-carboxylate?
The canonical SMILES for (4-pentylcyclohexyl) 4-(trifluoromethyl)cyclohexane-1-carboxylate is CCCCCC1CCC(OC(=O)C2CCC(C(F)(F)F)CC2)CC1.
What is the InChIKey of (4-pentylcyclohexyl) 4-(trifluoromethyl)cyclohexane-1-carboxylate?
The InChIKey is NJOYFSCYJPCFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31F3O2/c1-2-3-4-5-14-6-12-17(13-7-14)24-18(23)15-8-10-16(11-9-15)19(20,21)22/h14-17H,2-13H2,1H3.
What are the key properties of (4-pentylcyclohexyl) 4-(trifluoromethyl)cyclohexane-1-carboxylate?
(4-pentylcyclohexyl) 4-(trifluoromethyl)cyclohexane-1-carboxylate has a molecular weight of 348.45 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentylcyclohexyl) 4-(trifluoromethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 14875952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).