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

C18H27F5O2 — CID 18650024

IUPAC(4-propylcyclohexyl) 4-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-carboxylate
SMILESCCCC1CCC(OC(=O)C2CCC(C(F)(F)C(F)(F)F)CC2)CC1
InChIInChI=1S/C18H27F5O2/c1-2-3-12-4-10-15(11-5-12)25-16(24)13-6-8-14(9-7-13)17(19,20)18(21,22)23/h12-15H,2-11H2,1H3
InChIKeyYDMAWHNQXRZPEF-UHFFFAOYSA-N
MW370.40 g/mol
LogP5.89
Rot. Bonds5

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

(4-propylcyclohexyl) 4-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-carboxylate (PubChem CID 18650024) has the molecular formula C18H27F5O2 and a molecular weight of 370.40 g/mol. Its IUPAC name is (4-propylcyclohexyl) 4-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-propylcyclohexyl) 4-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-carboxylate
PubChem CID18650024
Molecular FormulaC18H27F5O2
Molecular Weight370.40 g/mol
Exact Mass370.19
IUPAC Name(4-propylcyclohexyl) 4-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-carboxylate
SMILESCCCC1CCC(OC(=O)C2CCC(C(F)(F)C(F)(F)F)CC2)CC1
InChIInChI=1S/C18H27F5O2/c1-2-3-12-4-10-15(11-5-12)25-16(24)13-6-8-14(9-7-13)17(19,20)18(21,22)23/h12-15H,2-11H2,1H3
InChIKeyYDMAWHNQXRZPEF-UHFFFAOYSA-N
XLogP5.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.40
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4-propylcyclohexyl) 4-(1,1,2,2,2-pentafluoroethyl)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-propylcyclohexyl) 4-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-carboxylate?
The IUPAC name of (4-propylcyclohexyl) 4-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-carboxylate (CID 18650024) is (4-propylcyclohexyl) 4-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (4-propylcyclohexyl) 4-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-carboxylate?
The canonical SMILES for (4-propylcyclohexyl) 4-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-carboxylate is CCCC1CCC(OC(=O)C2CCC(C(F)(F)C(F)(F)F)CC2)CC1.
What is the InChIKey of (4-propylcyclohexyl) 4-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-carboxylate?
The InChIKey is YDMAWHNQXRZPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F5O2/c1-2-3-12-4-10-15(11-5-12)25-16(24)13-6-8-14(9-7-13)17(19,20)18(21,22)23/h12-15H,2-11H2,1H3.
What are the key properties of (4-propylcyclohexyl) 4-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-carboxylate?
(4-propylcyclohexyl) 4-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-carboxylate has a molecular weight of 370.40 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propylcyclohexyl) 4-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 18650024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).