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

C19H31F3O2 — CID 14875956

IUPAC[4-(trifluoromethyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C(=O)OC2CCC(C(F)(F)F)CC2)CC1
InChIInChI=1S/C19H31F3O2/c1-2-3-4-5-14-6-8-15(9-7-14)18(23)24-17-12-10-16(11-13-17)19(20,21)22/h14-17H,2-13H2,1H3
InChIKeyOHMGUQFOIHZXKB-UHFFFAOYSA-N
MW348.45 g/mol
LogP6.04
Rot. Bonds6

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

[4-(trifluoromethyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate (PubChem CID 14875956) has the molecular formula C19H31F3O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is [4-(trifluoromethyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(trifluoromethyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate
PubChem CID14875956
Molecular FormulaC19H31F3O2
Molecular Weight348.45 g/mol
Exact Mass348.23
IUPAC Name[4-(trifluoromethyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C(=O)OC2CCC(C(F)(F)F)CC2)CC1
InChIInChI=1S/C19H31F3O2/c1-2-3-4-5-14-6-8-15(9-7-14)18(23)24-17-12-10-16(11-13-17)19(20,21)22/h14-17H,2-13H2,1H3
InChIKeyOHMGUQFOIHZXKB-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'}

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate?
The IUPAC name of [4-(trifluoromethyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate (CID 14875956) is [4-(trifluoromethyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-(trifluoromethyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate?
The canonical SMILES for [4-(trifluoromethyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate is CCCCCC1CCC(C(=O)OC2CCC(C(F)(F)F)CC2)CC1.
What is the InChIKey of [4-(trifluoromethyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate?
The InChIKey is OHMGUQFOIHZXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31F3O2/c1-2-3-4-5-14-6-8-15(9-7-14)18(23)24-17-12-10-16(11-13-17)19(20,21)22/h14-17H,2-13H2,1H3.
What are the key properties of [4-(trifluoromethyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate?
[4-(trifluoromethyl)cyclohexyl] 4-pentylcyclohexane-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-(trifluoromethyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate is sourced from PubChem (CID 14875956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).