[3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate;[3-fluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate

C42H39F9O6 — CID 54455368

IUPAC[3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate;[3-fluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate
SMILESCC1CCC(c2ccc(C(=O)Oc3cc(F)c(OC(F)(F)F)c(F)c3)cc2)CC1.CC1CCC(c2ccc(C(=O)Oc3ccc(OC(F)(F)F)c(F)c3)cc2)CC1
InChIInChI=1S/C21H19F5O3.C21H20F4O3/c1-12-2-4-13(5-3-12)14-6-8-15(9-7-14)20(27)28-16-10-17(22)19(18(23)11-16)29-21(24,25)26;1-13-2-4-14(5-3-13)15-6-8-16(9-7-15)20(26)27-17-10-11-19(18(22)12-17)28-21(23,24)25/h6-13H,2-5H2,1H3;6-14H,2-5H2,1H3
InChIKeyWXVJUWPRPOUJRM-UHFFFAOYSA-N
MW810.75 g/mol
LogP12.61
Rot. Bonds8

About [3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate;[3-fluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate

[3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate;[3-fluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate (PubChem CID 54455368) has the molecular formula C42H39F9O6 and a molecular weight of 810.75 g/mol. Its IUPAC name is [3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate;[3-fluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate.

Molecular Properties

Compound Name[3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate;[3-fluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate
PubChem CID54455368
Molecular FormulaC42H39F9O6
Molecular Weight810.75 g/mol
Exact Mass810.26
IUPAC Name[3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate;[3-fluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate
SMILESCC1CCC(c2ccc(C(=O)Oc3cc(F)c(OC(F)(F)F)c(F)c3)cc2)CC1.CC1CCC(c2ccc(C(=O)Oc3ccc(OC(F)(F)F)c(F)c3)cc2)CC1
InChIInChI=1S/C21H19F5O3.C21H20F4O3/c1-12-2-4-13(5-3-12)14-6-8-15(9-7-14)20(27)28-16-10-17(22)19(18(23)11-16)29-21(24,25)26;1-13-2-4-14(5-3-13)15-6-8-16(9-7-15)20(26)27-17-10-11-19(18(22)12-17)28-21(23,24)25/h6-13H,2-5H2,1H3;6-14H,2-5H2,1H3
InChIKeyWXVJUWPRPOUJRM-UHFFFAOYSA-N
XLogP12.61
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.75
LogP ≤ 512.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-trans-Propylcyclohexyl)-benzoesaure-(4-pentylphenyl)est er
CID 3315466
[1,1'-Biphenyl]-4-carboxylic acid, 4'-(2-methylbutyl)-, 4-(2-methylbutyl)phenyl ester
CID 112159
[1,1'-Biphenyl]-4-carboxylic acid, 4'-octyl-, 4-(2-methylbutyl)phenyl ester
CID 112191
Methylbutylphenyl heptylbiphenylcarboxylate, (2S)-
CID 21118875
[1,1'-Biphenyl]-4-carboxylic acid, 4'-octyl-, 4-[(2S)-2-methylbutyl]phenyl ester
CID 21118879
2-Fluoro-4-pentylphenyl 4'-heptyl(1,1'-biphenyl)-4-carboxylate
CID 21185438
[1,1'-Biphenyl]-4-carboxylic acid, 4'-(2-methylbutyl)-, 4-(hexyloxy)phenyl ester
CID 13878944
(1,1'-Biphenyl)-4-carboxylic acid, 4'-pentyl-, 4-(2-methylbutyl)phenyl ester
CID 20750969
(1,1'-Biphenyl)-4-carboxylic acid, 4'-((2S)-2-methylbutyl)-, 4-((2S)-2-methylbutyl)phenyl ester
CID 21118876
4-Methyl-benzoic acid biphenyl-4-yl ester
CID 1547785
4'-Methyl[1,1'-biphenyl]-3-yl 2-fluorobenzoate
CID 831090
(2E)-2-[[5-(2,2-diphenylethoxy)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid
CID 118726954

Frequently Asked Questions

What is the IUPAC name of [3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate;[3-fluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate?
The IUPAC name of [3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate;[3-fluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate (CID 54455368) is [3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate;[3-fluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate.
What is the SMILES notation for [3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate;[3-fluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate?
The canonical SMILES for [3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate;[3-fluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate is CC1CCC(c2ccc(C(=O)Oc3cc(F)c(OC(F)(F)F)c(F)c3)cc2)CC1.CC1CCC(c2ccc(C(=O)Oc3ccc(OC(F)(F)F)c(F)c3)cc2)CC1.
What is the InChIKey of [3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate;[3-fluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate?
The InChIKey is WXVJUWPRPOUJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F5O3.C21H20F4O3/c1-12-2-4-13(5-3-12)14-6-8-15(9-7-14)20(27)28-16-10-17(22)19(18(23)11-16)29-21(24,25)26;1-13-2-4-14(5-3-13)15-6-8-16(9-7-15)20(26)27-17-10-11-19(18(22)12-17)28-21(23,24)25/h6-13H,2-5H2,1H3;6-14H,2-5H2,1H3.
What are the key properties of [3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate;[3-fluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate?
[3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate;[3-fluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate has a molecular weight of 810.75 g/mol, XLogP of 12.61, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate;[3-fluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate is sourced from PubChem (CID 54455368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).