[4-(trifluoromethoxy)phenyl] 2-fluoro-4-(4-propylcyclohexyl)benzoate

C23H24F4O3 — CID 71436680

IUPAC[4-(trifluoromethoxy)phenyl] 2-fluoro-4-(4-propylcyclohexyl)benzoate
SMILESCCCC1CCC(c2ccc(C(=O)Oc3ccc(OC(F)(F)F)cc3)c(F)c2)CC1
InChIInChI=1S/C23H24F4O3/c1-2-3-15-4-6-16(7-5-15)17-8-13-20(21(24)14-17)22(28)29-18-9-11-19(12-10-18)30-23(25,26)27/h8-16H,2-7H2,1H3
InChIKeyVLLHLCMTUHSISQ-UHFFFAOYSA-N
MW424.43 g/mol
LogP7.02
Rot. Bonds6

About [4-(trifluoromethoxy)phenyl] 2-fluoro-4-(4-propylcyclohexyl)benzoate

[4-(trifluoromethoxy)phenyl] 2-fluoro-4-(4-propylcyclohexyl)benzoate (PubChem CID 71436680) has the molecular formula C23H24F4O3 and a molecular weight of 424.43 g/mol. Its IUPAC name is [4-(trifluoromethoxy)phenyl] 2-fluoro-4-(4-propylcyclohexyl)benzoate.

Molecular Properties

Compound Name[4-(trifluoromethoxy)phenyl] 2-fluoro-4-(4-propylcyclohexyl)benzoate
PubChem CID71436680
Molecular FormulaC23H24F4O3
Molecular Weight424.43 g/mol
Exact Mass424.17
IUPAC Name[4-(trifluoromethoxy)phenyl] 2-fluoro-4-(4-propylcyclohexyl)benzoate
SMILESCCCC1CCC(c2ccc(C(=O)Oc3ccc(OC(F)(F)F)cc3)c(F)c2)CC1
InChIInChI=1S/C23H24F4O3/c1-2-3-15-4-6-16(7-5-15)17-8-13-20(21(24)14-17)22(28)29-18-9-11-19(12-10-18)30-23(25,26)27/h8-16H,2-7H2,1H3
InChIKeyVLLHLCMTUHSISQ-UHFFFAOYSA-N
XLogP7.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.43
LogP ≤ 57.02
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

ethane;phenyl 2-fluoro-4-(4-propylcyclohexyl)benzoate
CID 91162362
[3,5-difluoro-4-(trifluoromethyl)phenyl] 2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 54352039
[3,5-difluoro-4-(1,2,3,3,3-pentafluoroprop-1-enoxy)phenyl] 2-fluoro-4-(4-propylcyclohexyl)benzoate
CID 170842251
(4-chlorophenyl) 4-(4-ethylcyclohexyl)-2-fluorobenzoate
CID 14766639
1-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]-4-(trifluoromethoxy)benzene
CID 19695352
[4-(4-propylcyclohexyl)phenyl] 2,4-dichlorobenzoate
CID 70521539
(4-ethylphenyl) 4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-2-fluorobenzoate
CID 59048923
(3,4-difluorophenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate
CID 21026892
2-fluoro-1-[2-fluoro-4-(4-propylcyclohexyl)phenyl]propan-1-one
CID 56988629
[3,5-difluoro-4-(trifluoromethoxy)cyclohexyl] 2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 54084485
(6,7-difluoronaphthalen-2-yl) 2,6-difluoro-4-(4-propylcyclohexyl)benzoate
CID 139853961
4-(4-butylcyclohexyl)-2-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzene
CID 54522843

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethoxy)phenyl] 2-fluoro-4-(4-propylcyclohexyl)benzoate?
The IUPAC name of [4-(trifluoromethoxy)phenyl] 2-fluoro-4-(4-propylcyclohexyl)benzoate (CID 71436680) is [4-(trifluoromethoxy)phenyl] 2-fluoro-4-(4-propylcyclohexyl)benzoate.
What is the SMILES notation for [4-(trifluoromethoxy)phenyl] 2-fluoro-4-(4-propylcyclohexyl)benzoate?
The canonical SMILES for [4-(trifluoromethoxy)phenyl] 2-fluoro-4-(4-propylcyclohexyl)benzoate is CCCC1CCC(c2ccc(C(=O)Oc3ccc(OC(F)(F)F)cc3)c(F)c2)CC1.
What is the InChIKey of [4-(trifluoromethoxy)phenyl] 2-fluoro-4-(4-propylcyclohexyl)benzoate?
The InChIKey is VLLHLCMTUHSISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F4O3/c1-2-3-15-4-6-16(7-5-15)17-8-13-20(21(24)14-17)22(28)29-18-9-11-19(12-10-18)30-23(25,26)27/h8-16H,2-7H2,1H3.
What are the key properties of [4-(trifluoromethoxy)phenyl] 2-fluoro-4-(4-propylcyclohexyl)benzoate?
[4-(trifluoromethoxy)phenyl] 2-fluoro-4-(4-propylcyclohexyl)benzoate has a molecular weight of 424.43 g/mol, XLogP of 7.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethoxy)phenyl] 2-fluoro-4-(4-propylcyclohexyl)benzoate is sourced from PubChem (CID 71436680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).