[3-fluoro-4-(trifluoromethoxy)phenyl] 4-cyclohexylbenzoate

C20H18F4O3 — CID 126565049

IUPAC[3-fluoro-4-(trifluoromethoxy)phenyl] 4-cyclohexylbenzoate
SMILESO=C(Oc1ccc(OC(F)(F)F)c(F)c1)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C20H18F4O3/c21-17-12-16(10-11-18(17)27-20(22,23)24)26-19(25)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h6-13H,1-5H2
InChIKeyUAUORPJCIUALSC-UHFFFAOYSA-N
MW382.35 g/mol
LogP5.99
Rot. Bonds4

About [3-fluoro-4-(trifluoromethoxy)phenyl] 4-cyclohexylbenzoate

[3-fluoro-4-(trifluoromethoxy)phenyl] 4-cyclohexylbenzoate (PubChem CID 126565049) has the molecular formula C20H18F4O3 and a molecular weight of 382.35 g/mol. Its IUPAC name is [3-fluoro-4-(trifluoromethoxy)phenyl] 4-cyclohexylbenzoate.

Molecular Properties

Compound Name[3-fluoro-4-(trifluoromethoxy)phenyl] 4-cyclohexylbenzoate
PubChem CID126565049
Molecular FormulaC20H18F4O3
Molecular Weight382.35 g/mol
Exact Mass382.12
IUPAC Name[3-fluoro-4-(trifluoromethoxy)phenyl] 4-cyclohexylbenzoate
SMILESO=C(Oc1ccc(OC(F)(F)F)c(F)c1)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C20H18F4O3/c21-17-12-16(10-11-18(17)27-20(22,23)24)26-19(25)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h6-13H,1-5H2
InChIKeyUAUORPJCIUALSC-UHFFFAOYSA-N
XLogP5.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.35
LogP ≤ 55.99
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

[3-fluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate;[4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate
CID 54485580
[2-fluoro-4-(4-methylcyclohexyl)phenyl] 4-(trifluoromethoxy)benzoate
CID 23534257
4-[[4-(4-cyclohexylcyclohexyl)phenyl]-difluoromethoxy]-2-fluoro-1-(trifluoromethoxy)benzene
CID 143982596
5-(4-cyclopentylphenyl)-2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluorobenzene
CID 118283158
[4-(difluoromethoxy)-3-fluorophenyl] 4-(4-methylcyclohexyl)benzoate;molecular hydrogen
CID 157098918
4-(4-cyclohexylphenoxy)-3-fluoro-N-hydroxybenzamide
CID 146305948
CID 59076923
CID 59076923
(4-cyclohexylphenyl) 3-bromo-4-methoxybenzoate
CID 22310284
(4-cyanophenyl) 4-cyclohexylbenzoate
CID 139383045
[3-fluoro-4-(trifluoromethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate
CID 59767563
[3-fluoro-4-(trifluoromethoxy)phenyl] 4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoate
CID 59767531
4-(4-cycloheptylphenoxy)-3-fluoro-N,N-dimethylbenzamide
CID 142415067

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(trifluoromethoxy)phenyl] 4-cyclohexylbenzoate?
The IUPAC name of [3-fluoro-4-(trifluoromethoxy)phenyl] 4-cyclohexylbenzoate (CID 126565049) is [3-fluoro-4-(trifluoromethoxy)phenyl] 4-cyclohexylbenzoate.
What is the SMILES notation for [3-fluoro-4-(trifluoromethoxy)phenyl] 4-cyclohexylbenzoate?
The canonical SMILES for [3-fluoro-4-(trifluoromethoxy)phenyl] 4-cyclohexylbenzoate is O=C(Oc1ccc(OC(F)(F)F)c(F)c1)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of [3-fluoro-4-(trifluoromethoxy)phenyl] 4-cyclohexylbenzoate?
The InChIKey is UAUORPJCIUALSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4O3/c21-17-12-16(10-11-18(17)27-20(22,23)24)26-19(25)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h6-13H,1-5H2.
What are the key properties of [3-fluoro-4-(trifluoromethoxy)phenyl] 4-cyclohexylbenzoate?
[3-fluoro-4-(trifluoromethoxy)phenyl] 4-cyclohexylbenzoate has a molecular weight of 382.35 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(trifluoromethoxy)phenyl] 4-cyclohexylbenzoate is sourced from PubChem (CID 126565049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).