carbonyl difluoride;difluoromethane;2-[4-(3,4-difluorophenyl)butyl]-5-propyl-1,3-dioxane;2-[4-[3-fluoro-4-[2-(3-fluorophenyl)ethyl]phenyl]cyclohexyl]-5-propyl-1,3-dioxane;2-[4-[2-(3-fluoro-4-methylphenyl)ethyl]cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane

C74H103F9O7 — CID 91521254

IUPACcarbonyl difluoride;difluoromethane;2-[4-(3,4-difluorophenyl)butyl]-5-propyl-1,3-dioxane;2-[4-[3-fluoro-4-[2-(3-fluorophenyl)ethyl]phenyl]cyclohexyl]-5-propyl-1,3-dioxane;2-[4-[2-(3-fluoro-4-methylphenyl)ethyl]cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane
SMILESCCCC1CCC(C2COC(C3CCC(CCc4ccc(C)c(F)c4)CC3)OC2)CC1.CCCC1COC(C2CCC(c3ccc(CCc4cccc(F)c4)c(F)c3)CC2)OC1.CCCC1COC(CCCCc2ccc(F)c(F)c2)OC1.FCF.O=C(F)F
InChIInChI=1S/C28H43FO2.C27H34F2O2.C17H24F2O2.CF2O.CH2F2/c1-3-4-21-9-13-24(14-10-21)26-18-30-28(31-19-26)25-15-11-22(12-16-25)7-8-23-6-5-20(2)27(29)17-23;1-2-4-20-17-30-27(31-18-20)23-12-9-21(10-13-23)24-14-11-22(26(29)16-24)8-7-19-5-3-6-25(28)15-19;1-2-5-14-11-20-17(21-12-14)7-4-3-6-13-8-9-15(18)16(19)10-13;2-1(3)4;2-1-3/h5-6,17,21-22,24-26,28H,3-4,7-16,18-19H2,1-2H3;3,5-6,11,14-16,20-21,23,27H,2,4,7-10,12-13,17-18H2,1H3;8-10,14,17H,2-7,11-12H2,1H3;;1H2
InChIKeyNNBJDLXEKFJQSD-UHFFFAOYSA-N
MW1275.61 g/mol
LogP20.68
Rot. Bonds21

About carbonyl difluoride;difluoromethane;2-[4-(3,4-difluorophenyl)butyl]-5-propyl-1,3-dioxane;2-[4-[3-fluoro-4-[2-(3-fluorophenyl)ethyl]phenyl]cyclohexyl]-5-propyl-1,3-dioxane;2-[4-[2-(3-fluoro-4-methylphenyl)ethyl]cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane

carbonyl difluoride;difluoromethane;2-[4-(3,4-difluorophenyl)butyl]-5-propyl-1,3-dioxane;2-[4-[3-fluoro-4-[2-(3-fluorophenyl)ethyl]phenyl]cyclohexyl]-5-propyl-1,3-dioxane;2-[4-[2-(3-fluoro-4-methylphenyl)ethyl]cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane (PubChem CID 91521254) has the molecular formula C74H103F9O7 and a molecular weight of 1275.61 g/mol. Its IUPAC name is carbonyl difluoride;difluoromethane;2-[4-(3,4-difluorophenyl)butyl]-5-propyl-1,3-dioxane;2-[4-[3-fluoro-4-[2-(3-fluorophenyl)ethyl]phenyl]cyclohexyl]-5-propyl-1,3-dioxane;2-[4-[2-(3-fluoro-4-methylphenyl)ethyl]cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane.

Molecular Properties

Compound Namecarbonyl difluoride;difluoromethane;2-[4-(3,4-difluorophenyl)butyl]-5-propyl-1,3-dioxane;2-[4-[3-fluoro-4-[2-(3-fluorophenyl)ethyl]phenyl]cyclohexyl]-5-propyl-1,3-dioxane;2-[4-[2-(3-fluoro-4-methylphenyl)ethyl]cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane
PubChem CID91521254
Molecular FormulaC74H103F9O7
Molecular Weight1275.61 g/mol
Exact Mass1274.76
IUPAC Namecarbonyl difluoride;difluoromethane;2-[4-(3,4-difluorophenyl)butyl]-5-propyl-1,3-dioxane;2-[4-[3-fluoro-4-[2-(3-fluorophenyl)ethyl]phenyl]cyclohexyl]-5-propyl-1,3-dioxane;2-[4-[2-(3-fluoro-4-methylphenyl)ethyl]cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane
SMILESCCCC1CCC(C2COC(C3CCC(CCc4ccc(C)c(F)c4)CC3)OC2)CC1.CCCC1COC(C2CCC(c3ccc(CCc4cccc(F)c4)c(F)c3)CC2)OC1.CCCC1COC(CCCCc2ccc(F)c(F)c2)OC1.FCF.O=C(F)F
InChIInChI=1S/C28H43FO2.C27H34F2O2.C17H24F2O2.CF2O.CH2F2/c1-3-4-21-9-13-24(14-10-21)26-18-30-28(31-19-26)25-15-11-22(12-16-25)7-8-23-6-5-20(2)27(29)17-23;1-2-4-20-17-30-27(31-18-20)23-12-9-21(10-13-23)24-14-11-22(26(29)16-24)8-7-19-5-3-6-25(28)15-19;1-2-5-14-11-20-17(21-12-14)7-4-3-6-13-8-9-15(18)16(19)10-13;2-1(3)4;2-1-3/h5-6,17,21-22,24-26,28H,3-4,7-16,18-19H2,1-2H3;3,5-6,11,14-16,20-21,23,27H,2,4,7-10,12-13,17-18H2,1H3;8-10,14,17H,2-7,11-12H2,1H3;;1H2
InChIKeyNNBJDLXEKFJQSD-UHFFFAOYSA-N
XLogP20.68
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001275.61
LogP ≤ 520.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze carbonyl difluoride;difluoromethane;2-[4-(3,4-difluorophenyl)butyl]-5-propyl-1,3-dioxane;2-[4-[3-fluoro-4-[2-(3-fluorophenyl)ethyl]phenyl]cyclohexyl]-5-propyl-1,3-dioxane;2-[4-[2-(3-fluoro-4-methylphenyl)ethyl]cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane with MolForge

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Frequently Asked Questions

What is the IUPAC name of carbonyl difluoride;difluoromethane;2-[4-(3,4-difluorophenyl)butyl]-5-propyl-1,3-dioxane;2-[4-[3-fluoro-4-[2-(3-fluorophenyl)ethyl]phenyl]cyclohexyl]-5-propyl-1,3-dioxane;2-[4-[2-(3-fluoro-4-methylphenyl)ethyl]cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane?
The IUPAC name of carbonyl difluoride;difluoromethane;2-[4-(3,4-difluorophenyl)butyl]-5-propyl-1,3-dioxane;2-[4-[3-fluoro-4-[2-(3-fluorophenyl)ethyl]phenyl]cyclohexyl]-5-propyl-1,3-dioxane;2-[4-[2-(3-fluoro-4-methylphenyl)ethyl]cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane (CID 91521254) is carbonyl difluoride;difluoromethane;2-[4-(3,4-difluorophenyl)butyl]-5-propyl-1,3-dioxane;2-[4-[3-fluoro-4-[2-(3-fluorophenyl)ethyl]phenyl]cyclohexyl]-5-propyl-1,3-dioxane;2-[4-[2-(3-fluoro-4-methylphenyl)ethyl]cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane.
What is the SMILES notation for carbonyl difluoride;difluoromethane;2-[4-(3,4-difluorophenyl)butyl]-5-propyl-1,3-dioxane;2-[4-[3-fluoro-4-[2-(3-fluorophenyl)ethyl]phenyl]cyclohexyl]-5-propyl-1,3-dioxane;2-[4-[2-(3-fluoro-4-methylphenyl)ethyl]cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane?
The canonical SMILES for carbonyl difluoride;difluoromethane;2-[4-(3,4-difluorophenyl)butyl]-5-propyl-1,3-dioxane;2-[4-[3-fluoro-4-[2-(3-fluorophenyl)ethyl]phenyl]cyclohexyl]-5-propyl-1,3-dioxane;2-[4-[2-(3-fluoro-4-methylphenyl)ethyl]cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane is CCCC1CCC(C2COC(C3CCC(CCc4ccc(C)c(F)c4)CC3)OC2)CC1.CCCC1COC(C2CCC(c3ccc(CCc4cccc(F)c4)c(F)c3)CC2)OC1.CCCC1COC(CCCCc2ccc(F)c(F)c2)OC1.FCF.O=C(F)F.
What is the InChIKey of carbonyl difluoride;difluoromethane;2-[4-(3,4-difluorophenyl)butyl]-5-propyl-1,3-dioxane;2-[4-[3-fluoro-4-[2-(3-fluorophenyl)ethyl]phenyl]cyclohexyl]-5-propyl-1,3-dioxane;2-[4-[2-(3-fluoro-4-methylphenyl)ethyl]cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane?
The InChIKey is NNBJDLXEKFJQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43FO2.C27H34F2O2.C17H24F2O2.CF2O.CH2F2/c1-3-4-21-9-13-24(14-10-21)26-18-30-28(31-19-26)25-15-11-22(12-16-25)7-8-23-6-5-20(2)27(29)17-23;1-2-4-20-17-30-27(31-18-20)23-12-9-21(10-13-23)24-14-11-22(26(29)16-24)8-7-19-5-3-6-25(28)15-19;1-2-5-14-11-20-17(21-12-14)7-4-3-6-13-8-9-15(18)16(19)10-13;2-1(3)4;2-1-3/h5-6,17,21-22,24-26,28H,3-4,7-16,18-19H2,1-2H3;3,5-6,11,14-16,20-21,23,27H,2,4,7-10,12-13,17-18H2,1H3;8-10,14,17H,2-7,11-12H2,1H3;;1H2.
What are the key properties of carbonyl difluoride;difluoromethane;2-[4-(3,4-difluorophenyl)butyl]-5-propyl-1,3-dioxane;2-[4-[3-fluoro-4-[2-(3-fluorophenyl)ethyl]phenyl]cyclohexyl]-5-propyl-1,3-dioxane;2-[4-[2-(3-fluoro-4-methylphenyl)ethyl]cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane?
carbonyl difluoride;difluoromethane;2-[4-(3,4-difluorophenyl)butyl]-5-propyl-1,3-dioxane;2-[4-[3-fluoro-4-[2-(3-fluorophenyl)ethyl]phenyl]cyclohexyl]-5-propyl-1,3-dioxane;2-[4-[2-(3-fluoro-4-methylphenyl)ethyl]cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane has a molecular weight of 1275.61 g/mol, XLogP of 20.68, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbonyl difluoride;difluoromethane;2-[4-(3,4-difluorophenyl)butyl]-5-propyl-1,3-dioxane;2-[4-[3-fluoro-4-[2-(3-fluorophenyl)ethyl]phenyl]cyclohexyl]-5-propyl-1,3-dioxane;2-[4-[2-(3-fluoro-4-methylphenyl)ethyl]cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane is sourced from PubChem (CID 91521254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).