(3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;(4-fluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;5-methyl-2-[2-[4-(3,4,5-trifluorophenyl)cyclohexyl]ethyl]-1,3-dioxane;(3,4,5-trifluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate

C79H103F9O8 — CID 91260058

IUPAC(3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;(4-fluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;5-methyl-2-[2-[4-(3,4,5-trifluorophenyl)cyclohexyl]ethyl]-1,3-dioxane;(3,4,5-trifluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
SMILESCC1CCC(C2CCC(C(=O)Oc3cc(F)c(F)c(F)c3)CC2)CC1.CC1CCC(C2CCC(C(=O)Oc3ccc(F)c(F)c3)CC2)CC1.CC1CCC(C2CCC(C(=O)Oc3ccc(F)cc3)CC2)CC1.CC1COC(CCC2CCC(c3cc(F)c(F)c(F)c3)CC2)OC1
InChIInChI=1S/C20H25F3O2.C20H26F2O2.C20H27FO2.C19H25F3O2/c1-12-2-4-13(5-3-12)14-6-8-15(9-7-14)20(24)25-16-10-17(21)19(23)18(22)11-16;1-13-2-4-14(5-3-13)15-6-8-16(9-7-15)20(23)24-17-10-11-18(21)19(22)12-17;1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)20(22)23-19-12-10-18(21)11-13-19;1-12-10-23-18(24-11-12)7-4-13-2-5-14(6-3-13)15-8-16(20)19(22)17(21)9-15/h10-15H,2-9H2,1H3;10-16H,2-9H2,1H3;10-17H,2-9H2,1H3;8-9,12-14,18H,2-7,10-11H2,1H3
InChIKeyHJRSNZUJIMAKNH-UHFFFAOYSA-N
MW1351.67 g/mol
LogP21.68
Rot. Bonds13

About (3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;(4-fluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;5-methyl-2-[2-[4-(3,4,5-trifluorophenyl)cyclohexyl]ethyl]-1,3-dioxane;(3,4,5-trifluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate

(3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;(4-fluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;5-methyl-2-[2-[4-(3,4,5-trifluorophenyl)cyclohexyl]ethyl]-1,3-dioxane;(3,4,5-trifluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 91260058) has the molecular formula C79H103F9O8 and a molecular weight of 1351.67 g/mol. Its IUPAC name is (3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;(4-fluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;5-methyl-2-[2-[4-(3,4,5-trifluorophenyl)cyclohexyl]ethyl]-1,3-dioxane;(3,4,5-trifluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;(4-fluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;5-methyl-2-[2-[4-(3,4,5-trifluorophenyl)cyclohexyl]ethyl]-1,3-dioxane;(3,4,5-trifluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID91260058
Molecular FormulaC79H103F9O8
Molecular Weight1351.67 g/mol
Exact Mass1350.75
IUPAC Name(3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;(4-fluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;5-methyl-2-[2-[4-(3,4,5-trifluorophenyl)cyclohexyl]ethyl]-1,3-dioxane;(3,4,5-trifluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
SMILESCC1CCC(C2CCC(C(=O)Oc3cc(F)c(F)c(F)c3)CC2)CC1.CC1CCC(C2CCC(C(=O)Oc3ccc(F)c(F)c3)CC2)CC1.CC1CCC(C2CCC(C(=O)Oc3ccc(F)cc3)CC2)CC1.CC1COC(CCC2CCC(c3cc(F)c(F)c(F)c3)CC2)OC1
InChIInChI=1S/C20H25F3O2.C20H26F2O2.C20H27FO2.C19H25F3O2/c1-12-2-4-13(5-3-12)14-6-8-15(9-7-14)20(24)25-16-10-17(21)19(23)18(22)11-16;1-13-2-4-14(5-3-13)15-6-8-16(9-7-15)20(23)24-17-10-11-18(21)19(22)12-17;1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)20(22)23-19-12-10-18(21)11-13-19;1-12-10-23-18(24-11-12)7-4-13-2-5-14(6-3-13)15-8-16(20)19(22)17(21)9-15/h10-15H,2-9H2,1H3;10-16H,2-9H2,1H3;10-17H,2-9H2,1H3;8-9,12-14,18H,2-7,10-11H2,1H3
InChIKeyHJRSNZUJIMAKNH-UHFFFAOYSA-N
XLogP21.68
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001351.67
LogP ≤ 521.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;(4-fluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;5-methyl-2-[2-[4-(3,4,5-trifluorophenyl)cyclohexyl]ethyl]-1,3-dioxane;(3,4,5-trifluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate with MolForge

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Related Compounds

(3,4-difluorophenyl) 4-[(4-methylcyclohexyl)methyl]cyclohexane-1-carboxylate;molecular hydrogen;(3,4,5-trifluorophenyl) 4-[(4-methylcyclohexyl)methyl]cyclohexane-1-carboxylate
CID 159773251
(3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen
CID 161466235
(3,4-difluorophenyl) 4-methylbenzoate;(3,4-difluorophenyl) 4-methylcyclohexane-1-carboxylate;(3,4-difluorophenyl) 4-(4-methylcyclohexyl)benzoate;(3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;2-(3,4-difluorophenyl)-5-methylpyrimidine;(4-fluorophenyl) 4-methylbenzoate;(4-fluorophenyl) 4-methylcyclohexane-1-carboxylate;(4-fluorophenyl) 4-(4-methylcyclohexyl)benzoate;(4-fluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;2-[4-(4-fluorophenyl)phenyl]-5-methylpyrimidine;(3,4,5-trifluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
CID 157357893
(4-fluorophenyl) 4-[2-(3-methylcyclobutyl)ethyl]cyclohexane-1-carboxylate
CID 70405606
(4-fluorophenyl) 4-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carboxylate
CID 170842223
(3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 59915717
1,3-difluoro-2-methyl-5-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzene;1,3-difluoro-2-methyl-5-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzene;1,3-difluoro-2-methyl-5-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene;2-fluoro-1-methyl-4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzene;2-fluoro-1-methyl-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene;(3-fluoro-4-methylphenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;1-methyl-4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzene;1-methyl-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene;(4-methylphenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
CID 160899076
[4-(4-methylcyclohexyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen
CID 158900072
[4-(4-methylcyclohexyl)phenyl] 4-butylcyclohexane-1-carboxylate
CID 23334749
[4-(4-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 14122067
methane;[4-(4-methylcyclohexyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen
CID 162132336
(3,4-difluorophenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;molecular hydrogen
CID 159652850

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;(4-fluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;5-methyl-2-[2-[4-(3,4,5-trifluorophenyl)cyclohexyl]ethyl]-1,3-dioxane;(3,4,5-trifluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of (3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;(4-fluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;5-methyl-2-[2-[4-(3,4,5-trifluorophenyl)cyclohexyl]ethyl]-1,3-dioxane;(3,4,5-trifluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate (CID 91260058) is (3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;(4-fluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;5-methyl-2-[2-[4-(3,4,5-trifluorophenyl)cyclohexyl]ethyl]-1,3-dioxane;(3,4,5-trifluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;(4-fluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;5-methyl-2-[2-[4-(3,4,5-trifluorophenyl)cyclohexyl]ethyl]-1,3-dioxane;(3,4,5-trifluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for (3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;(4-fluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;5-methyl-2-[2-[4-(3,4,5-trifluorophenyl)cyclohexyl]ethyl]-1,3-dioxane;(3,4,5-trifluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate is CC1CCC(C2CCC(C(=O)Oc3cc(F)c(F)c(F)c3)CC2)CC1.CC1CCC(C2CCC(C(=O)Oc3ccc(F)c(F)c3)CC2)CC1.CC1CCC(C2CCC(C(=O)Oc3ccc(F)cc3)CC2)CC1.CC1COC(CCC2CCC(c3cc(F)c(F)c(F)c3)CC2)OC1.
What is the InChIKey of (3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;(4-fluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;5-methyl-2-[2-[4-(3,4,5-trifluorophenyl)cyclohexyl]ethyl]-1,3-dioxane;(3,4,5-trifluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is HJRSNZUJIMAKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3O2.C20H26F2O2.C20H27FO2.C19H25F3O2/c1-12-2-4-13(5-3-12)14-6-8-15(9-7-14)20(24)25-16-10-17(21)19(23)18(22)11-16;1-13-2-4-14(5-3-13)15-6-8-16(9-7-15)20(23)24-17-10-11-18(21)19(22)12-17;1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)20(22)23-19-12-10-18(21)11-13-19;1-12-10-23-18(24-11-12)7-4-13-2-5-14(6-3-13)15-8-16(20)19(22)17(21)9-15/h10-15H,2-9H2,1H3;10-16H,2-9H2,1H3;10-17H,2-9H2,1H3;8-9,12-14,18H,2-7,10-11H2,1H3.
What are the key properties of (3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;(4-fluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;5-methyl-2-[2-[4-(3,4,5-trifluorophenyl)cyclohexyl]ethyl]-1,3-dioxane;(3,4,5-trifluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate?
(3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;(4-fluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;5-methyl-2-[2-[4-(3,4,5-trifluorophenyl)cyclohexyl]ethyl]-1,3-dioxane;(3,4,5-trifluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 1351.67 g/mol, XLogP of 21.68, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;(4-fluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;5-methyl-2-[2-[4-(3,4,5-trifluorophenyl)cyclohexyl]ethyl]-1,3-dioxane;(3,4,5-trifluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 91260058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).