[3-fluoro-4-(trifluoromethyl)phenyl] 4-[4-(5-propyloxolan-2-yl)cyclohexyl]cyclohexane-1-carboxylate

C27H36F4O3 — CID 58555433

IUPAC[3-fluoro-4-(trifluoromethyl)phenyl] 4-[4-(5-propyloxolan-2-yl)cyclohexyl]cyclohexane-1-carboxylate
SMILESCCCC1CCC(C2CCC(C3CCC(C(=O)Oc4ccc(C(F)(F)F)c(F)c4)CC3)CC2)O1
InChIInChI=1S/C27H36F4O3/c1-2-3-21-13-15-25(33-21)19-8-4-17(5-9-19)18-6-10-20(11-7-18)26(32)34-22-12-14-23(24(28)16-22)27(29,30)31/h12,14,16-21,25H,2-11,13,15H2,1H3
InChIKeySGIFGRSGSADSBC-UHFFFAOYSA-N
MW484.57 g/mol
LogP7.71
Rot. Bonds6

About [3-fluoro-4-(trifluoromethyl)phenyl] 4-[4-(5-propyloxolan-2-yl)cyclohexyl]cyclohexane-1-carboxylate

[3-fluoro-4-(trifluoromethyl)phenyl] 4-[4-(5-propyloxolan-2-yl)cyclohexyl]cyclohexane-1-carboxylate (PubChem CID 58555433) has the molecular formula C27H36F4O3 and a molecular weight of 484.57 g/mol. Its IUPAC name is [3-fluoro-4-(trifluoromethyl)phenyl] 4-[4-(5-propyloxolan-2-yl)cyclohexyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[3-fluoro-4-(trifluoromethyl)phenyl] 4-[4-(5-propyloxolan-2-yl)cyclohexyl]cyclohexane-1-carboxylate
PubChem CID58555433
Molecular FormulaC27H36F4O3
Molecular Weight484.57 g/mol
Exact Mass484.26
IUPAC Name[3-fluoro-4-(trifluoromethyl)phenyl] 4-[4-(5-propyloxolan-2-yl)cyclohexyl]cyclohexane-1-carboxylate
SMILESCCCC1CCC(C2CCC(C3CCC(C(=O)Oc4ccc(C(F)(F)F)c(F)c4)CC3)CC2)O1
InChIInChI=1S/C27H36F4O3/c1-2-3-21-13-15-25(33-21)19-8-4-17(5-9-19)18-6-10-20(11-7-18)26(32)34-22-12-14-23(24(28)16-22)27(29,30)31/h12,14,16-21,25H,2-11,13,15H2,1H3
InChIKeySGIFGRSGSADSBC-UHFFFAOYSA-N
XLogP7.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.57
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [3-fluoro-4-(trifluoromethyl)phenyl] 4-[4-(5-propyloxolan-2-yl)cyclohexyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

[3-fluoro-4-(trifluoromethyl)phenyl] 5-propyloxolane-2-carboxylate
CID 58555608
pentakis((3-fluoro-4-sulfanylphenyl) 4-propylcyclohexane-1-carboxylate);pentahydrofluoride
CID 173376037
[3-fluoro-4-(trifluoromethyl)phenyl] 3-(4-propylcyclohexyl)propanoate
CID 67790473
(3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen
CID 161466235
[4-[4-[1,1-difluoroethoxy(difluoro)methyl]cyclohexyl]-3-fluorophenyl] 4-(5-propyloxan-2-yl)cyclohexane-1-carboxylate
CID 162561142
[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl] 4-methylcyclohexane-1-carboxylate
CID 23534753
[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 59246749
(3-fluoro-4-methylphenyl) 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139868816
(4-acetyloxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 23335039
[3-fluoro-4-(trifluoromethyl)phenyl] 3-(4-heptylcyclohexyl)propanoate
CID 67790830
[4-(difluoromethylsulfanyl)-3-fluorophenyl] 4-(4-hexylcyclohexyl)cyclohexane-1-carboxylate
CID 56633222
(4-fluorophenyl) 4-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carboxylate
CID 170842223

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(trifluoromethyl)phenyl] 4-[4-(5-propyloxolan-2-yl)cyclohexyl]cyclohexane-1-carboxylate?
The IUPAC name of [3-fluoro-4-(trifluoromethyl)phenyl] 4-[4-(5-propyloxolan-2-yl)cyclohexyl]cyclohexane-1-carboxylate (CID 58555433) is [3-fluoro-4-(trifluoromethyl)phenyl] 4-[4-(5-propyloxolan-2-yl)cyclohexyl]cyclohexane-1-carboxylate.
What is the SMILES notation for [3-fluoro-4-(trifluoromethyl)phenyl] 4-[4-(5-propyloxolan-2-yl)cyclohexyl]cyclohexane-1-carboxylate?
The canonical SMILES for [3-fluoro-4-(trifluoromethyl)phenyl] 4-[4-(5-propyloxolan-2-yl)cyclohexyl]cyclohexane-1-carboxylate is CCCC1CCC(C2CCC(C3CCC(C(=O)Oc4ccc(C(F)(F)F)c(F)c4)CC3)CC2)O1.
What is the InChIKey of [3-fluoro-4-(trifluoromethyl)phenyl] 4-[4-(5-propyloxolan-2-yl)cyclohexyl]cyclohexane-1-carboxylate?
The InChIKey is SGIFGRSGSADSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F4O3/c1-2-3-21-13-15-25(33-21)19-8-4-17(5-9-19)18-6-10-20(11-7-18)26(32)34-22-12-14-23(24(28)16-22)27(29,30)31/h12,14,16-21,25H,2-11,13,15H2,1H3.
What are the key properties of [3-fluoro-4-(trifluoromethyl)phenyl] 4-[4-(5-propyloxolan-2-yl)cyclohexyl]cyclohexane-1-carboxylate?
[3-fluoro-4-(trifluoromethyl)phenyl] 4-[4-(5-propyloxolan-2-yl)cyclohexyl]cyclohexane-1-carboxylate has a molecular weight of 484.57 g/mol, XLogP of 7.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(trifluoromethyl)phenyl] 4-[4-(5-propyloxolan-2-yl)cyclohexyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 58555433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).