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

C42H41F7O6 — CID 54485580

IUPAC[3-fluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate;[4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate
SMILESCC1CCC(c2ccc(C(=O)Oc3ccc(OC(F)(F)F)c(F)c3)cc2)CC1.CC1CCC(c2ccc(C(=O)Oc3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C21H20F4O3.C21H21F3O3/c1-13-2-4-14(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;1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)20(25)26-18-10-12-19(13-11-18)27-21(22,23)24/h6-14H,2-5H2,1H3;6-15H,2-5H2,1H3
InChIKeyXSBCVAQQKSHPAR-UHFFFAOYSA-N
MW774.77 g/mol
LogP12.34
Rot. Bonds8

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

[3-fluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate;[4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate (PubChem CID 54485580) has the molecular formula C42H41F7O6 and a molecular weight of 774.77 g/mol. Its IUPAC name is [3-fluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate;[4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate.

Molecular Properties

Compound Name[3-fluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate;[4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate
PubChem CID54485580
Molecular FormulaC42H41F7O6
Molecular Weight774.77 g/mol
Exact Mass774.28
IUPAC Name[3-fluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate;[4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate
SMILESCC1CCC(c2ccc(C(=O)Oc3ccc(OC(F)(F)F)c(F)c3)cc2)CC1.CC1CCC(c2ccc(C(=O)Oc3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C21H20F4O3.C21H21F3O3/c1-13-2-4-14(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;1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)20(25)26-18-10-12-19(13-11-18)27-21(22,23)24/h6-14H,2-5H2,1H3;6-15H,2-5H2,1H3
InChIKeyXSBCVAQQKSHPAR-UHFFFAOYSA-N
XLogP12.34
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.77
LogP ≤ 512.34
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

[2-fluoro-4-(4-methylcyclohexyl)phenyl] 4-(trifluoromethoxy)benzoate
CID 23534257
[3-fluoro-4-(trifluoromethoxy)phenyl] 4-cyclohexylbenzoate
CID 126565049
[4-(difluoromethoxy)-3-fluorophenyl] 4-(4-methylcyclohexyl)benzoate;molecular hydrogen
CID 157098918
(4-cyano-3-fluorophenyl) 4-(4-methylcyclohexyl)benzoate
CID 21344294
2-fluoro-4-(4-methylcyclohexyl)-1-(trifluoromethoxy)benzene
CID 20591351
(3,5-difluorobenzene-4-id-1-yl) 4-(4-methylcyclohexyl)benzoate;yttrium(3+)
CID 18720762
2-fluoro-4-[8-[4-(4-methylcyclohexyl)phenyl]octoxy]-1-(trifluoromethoxy)benzene
CID 20603151
(4-cyanophenyl) 4-(4-methylcyclohexyl)benzoate
CID 20640863
[4-(silylmethyl)phenyl] 4-(4-methylcyclohexyl)benzoate
CID 123393193
(4-cyano-3-methylphenyl) 4-(4-methylcyclohexyl)benzoate
CID 145215491
CID 59076923
CID 59076923
(3,4-difluorophenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate
CID 21026892

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate;[4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate?
The IUPAC name of [3-fluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate;[4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate (CID 54485580) is [3-fluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate;[4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate.
What is the SMILES notation for [3-fluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate;[4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate?
The canonical SMILES for [3-fluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate;[4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate is CC1CCC(c2ccc(C(=O)Oc3ccc(OC(F)(F)F)c(F)c3)cc2)CC1.CC1CCC(c2ccc(C(=O)Oc3ccc(OC(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of [3-fluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate;[4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate?
The InChIKey is XSBCVAQQKSHPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4O3.C21H21F3O3/c1-13-2-4-14(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;1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)20(25)26-18-10-12-19(13-11-18)27-21(22,23)24/h6-14H,2-5H2,1H3;6-15H,2-5H2,1H3.
What are the key properties of [3-fluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate;[4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate?
[3-fluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate;[4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate has a molecular weight of 774.77 g/mol, XLogP of 12.34, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate;[4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate is sourced from PubChem (CID 54485580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).