[4-(trifluoromethyl)cyclohexyl] 4-propylcyclohexane-1-carboxylate

C17H27F3O2 — CID 14875955

IUPAC[4-(trifluoromethyl)cyclohexyl] 4-propylcyclohexane-1-carboxylate
SMILESCCCC1CCC(C(=O)OC2CCC(C(F)(F)F)CC2)CC1
InChIInChI=1S/C17H27F3O2/c1-2-3-12-4-6-13(7-5-12)16(21)22-15-10-8-14(9-11-15)17(18,19)20/h12-15H,2-11H2,1H3
InChIKeyHUKNPPUHUBCMLZ-UHFFFAOYSA-N
MW320.40 g/mol
LogP5.26
Rot. Bonds4

About [4-(trifluoromethyl)cyclohexyl] 4-propylcyclohexane-1-carboxylate

[4-(trifluoromethyl)cyclohexyl] 4-propylcyclohexane-1-carboxylate (PubChem CID 14875955) has the molecular formula C17H27F3O2 and a molecular weight of 320.40 g/mol. Its IUPAC name is [4-(trifluoromethyl)cyclohexyl] 4-propylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(trifluoromethyl)cyclohexyl] 4-propylcyclohexane-1-carboxylate
PubChem CID14875955
Molecular FormulaC17H27F3O2
Molecular Weight320.40 g/mol
Exact Mass320.20
IUPAC Name[4-(trifluoromethyl)cyclohexyl] 4-propylcyclohexane-1-carboxylate
SMILESCCCC1CCC(C(=O)OC2CCC(C(F)(F)F)CC2)CC1
InChIInChI=1S/C17H27F3O2/c1-2-3-12-4-6-13(7-5-12)16(21)22-15-10-8-14(9-11-15)17(18,19)20/h12-15H,2-11H2,1H3
InChIKeyHUKNPPUHUBCMLZ-UHFFFAOYSA-N
XLogP5.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.40
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)cyclohexyl] 4-propylcyclohexane-1-carboxylate?
The IUPAC name of [4-(trifluoromethyl)cyclohexyl] 4-propylcyclohexane-1-carboxylate (CID 14875955) is [4-(trifluoromethyl)cyclohexyl] 4-propylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-(trifluoromethyl)cyclohexyl] 4-propylcyclohexane-1-carboxylate?
The canonical SMILES for [4-(trifluoromethyl)cyclohexyl] 4-propylcyclohexane-1-carboxylate is CCCC1CCC(C(=O)OC2CCC(C(F)(F)F)CC2)CC1.
What is the InChIKey of [4-(trifluoromethyl)cyclohexyl] 4-propylcyclohexane-1-carboxylate?
The InChIKey is HUKNPPUHUBCMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F3O2/c1-2-3-12-4-6-13(7-5-12)16(21)22-15-10-8-14(9-11-15)17(18,19)20/h12-15H,2-11H2,1H3.
What are the key properties of [4-(trifluoromethyl)cyclohexyl] 4-propylcyclohexane-1-carboxylate?
[4-(trifluoromethyl)cyclohexyl] 4-propylcyclohexane-1-carboxylate has a molecular weight of 320.40 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)cyclohexyl] 4-propylcyclohexane-1-carboxylate is sourced from PubChem (CID 14875955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).