(1-butylcyclohexyl) 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate

C23H31F3O2 — CID 57072114

IUPAC(1-butylcyclohexyl) 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate
SMILESCCCCC1(OC(=O)C2(c3cc(F)c(F)c(F)c3)CCCCC2)CCCCC1
InChIInChI=1S/C23H31F3O2/c1-2-3-10-22(11-6-4-7-12-22)28-21(27)23(13-8-5-9-14-23)17-15-18(24)20(26)19(25)16-17/h15-16H,2-14H2,1H3
InChIKeyGLMUEZHCZPSTSB-UHFFFAOYSA-N
MW396.49 g/mol
LogP6.74
Rot. Bonds6

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

(1-butylcyclohexyl) 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate (PubChem CID 57072114) has the molecular formula C23H31F3O2 and a molecular weight of 396.49 g/mol. Its IUPAC name is (1-butylcyclohexyl) 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(1-butylcyclohexyl) 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate
PubChem CID57072114
Molecular FormulaC23H31F3O2
Molecular Weight396.49 g/mol
Exact Mass396.23
IUPAC Name(1-butylcyclohexyl) 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate
SMILESCCCCC1(OC(=O)C2(c3cc(F)c(F)c(F)c3)CCCCC2)CCCCC1
InChIInChI=1S/C23H31F3O2/c1-2-3-10-22(11-6-4-7-12-22)28-21(27)23(13-8-5-9-14-23)17-15-18(24)20(26)19(25)16-17/h15-16H,2-14H2,1H3
InChIKeyGLMUEZHCZPSTSB-UHFFFAOYSA-N
XLogP6.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-butylcyclohexyl) 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate?
The IUPAC name of (1-butylcyclohexyl) 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate (CID 57072114) is (1-butylcyclohexyl) 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (1-butylcyclohexyl) 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate?
The canonical SMILES for (1-butylcyclohexyl) 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate is CCCCC1(OC(=O)C2(c3cc(F)c(F)c(F)c3)CCCCC2)CCCCC1.
What is the InChIKey of (1-butylcyclohexyl) 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate?
The InChIKey is GLMUEZHCZPSTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3O2/c1-2-3-10-22(11-6-4-7-12-22)28-21(27)23(13-8-5-9-14-23)17-15-18(24)20(26)19(25)16-17/h15-16H,2-14H2,1H3.
What are the key properties of (1-butylcyclohexyl) 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate?
(1-butylcyclohexyl) 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate has a molecular weight of 396.49 g/mol, XLogP of 6.74, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butylcyclohexyl) 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 57072114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).