[2-fluoro-4-propanoyl-3-(trifluoromethyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate

C26H34F4O3 — CID 118287048

IUPAC[2-fluoro-4-propanoyl-3-(trifluoromethyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCC1CCC(C2CCC(C(=O)Oc3ccc(C(=O)CC)c(C(F)(F)F)c3F)CC2)CC1
InChIInChI=1S/C26H34F4O3/c1-3-5-16-6-8-17(9-7-16)18-10-12-19(13-11-18)25(32)33-22-15-14-20(21(31)4-2)23(24(22)27)26(28,29)30/h14-19H,3-13H2,1-2H3
InChIKeyBWCCDZHLLPEFSL-UHFFFAOYSA-N
MW470.55 g/mol
LogP7.76
Rot. Bonds7

About [2-fluoro-4-propanoyl-3-(trifluoromethyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate

[2-fluoro-4-propanoyl-3-(trifluoromethyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 118287048) has the molecular formula C26H34F4O3 and a molecular weight of 470.55 g/mol. Its IUPAC name is [2-fluoro-4-propanoyl-3-(trifluoromethyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-fluoro-4-propanoyl-3-(trifluoromethyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID118287048
Molecular FormulaC26H34F4O3
Molecular Weight470.55 g/mol
Exact Mass470.24
IUPAC Name[2-fluoro-4-propanoyl-3-(trifluoromethyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCC1CCC(C2CCC(C(=O)Oc3ccc(C(=O)CC)c(C(F)(F)F)c3F)CC2)CC1
InChIInChI=1S/C26H34F4O3/c1-3-5-16-6-8-17(9-7-16)18-10-12-19(13-11-18)25(32)33-22-15-14-20(21(31)4-2)23(24(22)27)26(28,29)30/h14-19H,3-13H2,1-2H3
InChIKeyBWCCDZHLLPEFSL-UHFFFAOYSA-N
XLogP7.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.55
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,3-difluoro-4-methylsulfanylphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 58299358
[4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 19776135
(2,3-difluoro-4-pentoxyphenyl) 4-propylcyclohexane-1-carboxylate
CID 19103489
[4-(4-decylcyclohexanecarbonyl)oxy-2,3-difluorophenyl] 4-decylcyclohexane-1-carboxylate
CID 19792982
[2,3-difluoro-4-(4-nonylcyclohexanecarbonyl)oxyphenyl] 4-nonylcyclohexane-1-carboxylate
CID 19793037
[2,3-difluoro-4-(4-propylcyclohexyl)oxyphenyl] 4-pentylcyclohexane-1-carboxylate
CID 70398741
(2,6-difluoro-3-pyridinyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 19765481
(4-cyano-2,3-difluorophenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 23052130
1-[3-fluoro-4-[2-(4-propylcyclohexyl)ethynyl]-2-(trifluoromethyl)phenyl]propan-1-one
CID 118287037
[4-[2-(4-butylcyclohexyl)ethyl]-2-fluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 54337985
1-[4-[difluoro-(4-methylcyclohexyl)methoxy]-3-fluoro-2-(trifluoromethyl)phenyl]propan-1-one
CID 131991210
(4-cyano-2,3-difluorophenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23051994

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-propanoyl-3-(trifluoromethyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of [2-fluoro-4-propanoyl-3-(trifluoromethyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate (CID 118287048) is [2-fluoro-4-propanoyl-3-(trifluoromethyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [2-fluoro-4-propanoyl-3-(trifluoromethyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for [2-fluoro-4-propanoyl-3-(trifluoromethyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate is CCCC1CCC(C2CCC(C(=O)Oc3ccc(C(=O)CC)c(C(F)(F)F)c3F)CC2)CC1.
What is the InChIKey of [2-fluoro-4-propanoyl-3-(trifluoromethyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is BWCCDZHLLPEFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F4O3/c1-3-5-16-6-8-17(9-7-16)18-10-12-19(13-11-18)25(32)33-22-15-14-20(21(31)4-2)23(24(22)27)26(28,29)30/h14-19H,3-13H2,1-2H3.
What are the key properties of [2-fluoro-4-propanoyl-3-(trifluoromethyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
[2-fluoro-4-propanoyl-3-(trifluoromethyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 470.55 g/mol, XLogP of 7.76, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-propanoyl-3-(trifluoromethyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 118287048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).