(1-hexoxycyclohexyl)methyl 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate

C26H37F3O3 — CID 57004109

IUPAC(1-hexoxycyclohexyl)methyl 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate
SMILESCCCCCCOC1(COC(=O)C2(c3cc(F)c(F)c(F)c3)CCCCC2)CCCCC1
InChIInChI=1S/C26H37F3O3/c1-2-3-4-11-16-32-25(12-7-5-8-13-25)19-31-24(30)26(14-9-6-10-15-26)20-17-21(27)23(29)22(28)18-20/h17-18H,2-16,19H2,1H3
InChIKeyXFRLTNBOLQXNEG-UHFFFAOYSA-N
MW454.57 g/mol
LogP7.15
Rot. Bonds10

About (1-hexoxycyclohexyl)methyl 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate

(1-hexoxycyclohexyl)methyl 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate (PubChem CID 57004109) has the molecular formula C26H37F3O3 and a molecular weight of 454.57 g/mol. Its IUPAC name is (1-hexoxycyclohexyl)methyl 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(1-hexoxycyclohexyl)methyl 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate
PubChem CID57004109
Molecular FormulaC26H37F3O3
Molecular Weight454.57 g/mol
Exact Mass454.27
IUPAC Name(1-hexoxycyclohexyl)methyl 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate
SMILESCCCCCCOC1(COC(=O)C2(c3cc(F)c(F)c(F)c3)CCCCC2)CCCCC1
InChIInChI=1S/C26H37F3O3/c1-2-3-4-11-16-32-25(12-7-5-8-13-25)19-31-24(30)26(14-9-6-10-15-26)20-17-21(27)23(29)22(28)18-20/h17-18H,2-16,19H2,1H3
InChIKeyXFRLTNBOLQXNEG-UHFFFAOYSA-N
XLogP7.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-hexoxycyclohexyl)methyl 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate?
The IUPAC name of (1-hexoxycyclohexyl)methyl 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate (CID 57004109) is (1-hexoxycyclohexyl)methyl 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (1-hexoxycyclohexyl)methyl 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate?
The canonical SMILES for (1-hexoxycyclohexyl)methyl 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate is CCCCCCOC1(COC(=O)C2(c3cc(F)c(F)c(F)c3)CCCCC2)CCCCC1.
What is the InChIKey of (1-hexoxycyclohexyl)methyl 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate?
The InChIKey is XFRLTNBOLQXNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37F3O3/c1-2-3-4-11-16-32-25(12-7-5-8-13-25)19-31-24(30)26(14-9-6-10-15-26)20-17-21(27)23(29)22(28)18-20/h17-18H,2-16,19H2,1H3.
What are the key properties of (1-hexoxycyclohexyl)methyl 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate?
(1-hexoxycyclohexyl)methyl 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate has a molecular weight of 454.57 g/mol, XLogP of 7.15, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hexoxycyclohexyl)methyl 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 57004109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).