2-[4-[4-[2-(4-ethyl-3-fluorophenyl)-1,1-difluoroethyl]cyclohexyl]cyclohexyl]-5-propyl-1,3-dioxane

C29H43F3O2 — CID 18344195

IUPAC2-[4-[4-[2-(4-ethyl-3-fluorophenyl)-1,1-difluoroethyl]cyclohexyl]cyclohexyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(C2CCC(C3CCC(C(F)(F)Cc4ccc(CC)c(F)c4)CC3)CC2)OC1
InChIInChI=1S/C29H43F3O2/c1-3-5-21-18-33-28(34-19-21)25-10-8-23(9-11-25)24-12-14-26(15-13-24)29(31,32)17-20-6-7-22(4-2)27(30)16-20/h6-7,16,21,23-26,28H,3-5,8-15,17-19H2,1-2H3
InChIKeyHTBKFHPZPYBQRB-UHFFFAOYSA-N
MW480.66 g/mol
LogP7.97
Rot. Bonds8

About 2-[4-[4-[2-(4-ethyl-3-fluorophenyl)-1,1-difluoroethyl]cyclohexyl]cyclohexyl]-5-propyl-1,3-dioxane

2-[4-[4-[2-(4-ethyl-3-fluorophenyl)-1,1-difluoroethyl]cyclohexyl]cyclohexyl]-5-propyl-1,3-dioxane (PubChem CID 18344195) has the molecular formula C29H43F3O2 and a molecular weight of 480.66 g/mol. Its IUPAC name is 2-[4-[4-[2-(4-ethyl-3-fluorophenyl)-1,1-difluoroethyl]cyclohexyl]cyclohexyl]-5-propyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[4-[2-(4-ethyl-3-fluorophenyl)-1,1-difluoroethyl]cyclohexyl]cyclohexyl]-5-propyl-1,3-dioxane
PubChem CID18344195
Molecular FormulaC29H43F3O2
Molecular Weight480.66 g/mol
Exact Mass480.32
IUPAC Name2-[4-[4-[2-(4-ethyl-3-fluorophenyl)-1,1-difluoroethyl]cyclohexyl]cyclohexyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(C2CCC(C3CCC(C(F)(F)Cc4ccc(CC)c(F)c4)CC3)CC2)OC1
InChIInChI=1S/C29H43F3O2/c1-3-5-21-18-33-28(34-19-21)25-10-8-23(9-11-25)24-12-14-26(15-13-24)29(31,32)17-20-6-7-22(4-2)27(30)16-20/h6-7,16,21,23-26,28H,3-5,8-15,17-19H2,1-2H3
InChIKeyHTBKFHPZPYBQRB-UHFFFAOYSA-N
XLogP7.97
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.66
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[4-[4-[2-(4-ethyl-3-fluorophenyl)-1,1-difluoroethyl]cyclohexyl]cyclohexyl]-5-propyl-1,3-dioxane with MolForge

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Related Compounds

trans-5-Butyl-2-(3',3'',4'',5''-tetrafluoro-1,1':4',1''-terphenyl-4-yl)-1,3-dioxane
CID 132042669
4,4,6-Trimethyl-2-(1-methyl-2-(4-(1-methylethyl)phenyl)ethyl)-1,3-dioxane
CID 11971365
8-[4-(2,3-Difluorophenyl)phenyl]-1,4-dioxaspiro[4.5]decane
CID 11045760
4-[[4-(1,1-Difluoroethyl)phenyl]methyl]-6,10-dioxaspiro[4.5]decane
CID 135013096
7,9,11-Trimethyl-3-(2-phenylethyl)-2,4-dioxaspiro[5.5]undec-8-ene
CID 2855152
2-[2-[4-(2-Fluoro-4-pentylphenyl)phenyl]ethyl]-5-propyl-1,3-dioxane
CID 13548205
2-[4-[2-Fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-5-propyl-1,3-dioxane
CID 13548207
2-[trans-4-(4-Cyano-3-fluorophenyl)-cyclohexyl]-5-propyl-1,3-dioxane
CID 13710411
2-[trans-4-(3,4-Difluorophenyl)cyclohexyl]-5-butyl-1,3-dioxane
CID 15095219
5-Ethyl-2-[4-(4-fluorophenyl)cyclohexyl]-1,3-dioxane
CID 15095220
2-[4-(4-Fluorophenyl)cyclohexyl]-5-propyl-1,3-dioxane
CID 15095221
2-[4-(3,4-Difluorophenyl)cyclohexyl]-5-propyl-1,3-dioxane
CID 15114006

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-(4-ethyl-3-fluorophenyl)-1,1-difluoroethyl]cyclohexyl]cyclohexyl]-5-propyl-1,3-dioxane?
The IUPAC name of 2-[4-[4-[2-(4-ethyl-3-fluorophenyl)-1,1-difluoroethyl]cyclohexyl]cyclohexyl]-5-propyl-1,3-dioxane (CID 18344195) is 2-[4-[4-[2-(4-ethyl-3-fluorophenyl)-1,1-difluoroethyl]cyclohexyl]cyclohexyl]-5-propyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[4-[2-(4-ethyl-3-fluorophenyl)-1,1-difluoroethyl]cyclohexyl]cyclohexyl]-5-propyl-1,3-dioxane?
The canonical SMILES for 2-[4-[4-[2-(4-ethyl-3-fluorophenyl)-1,1-difluoroethyl]cyclohexyl]cyclohexyl]-5-propyl-1,3-dioxane is CCCC1COC(C2CCC(C3CCC(C(F)(F)Cc4ccc(CC)c(F)c4)CC3)CC2)OC1.
What is the InChIKey of 2-[4-[4-[2-(4-ethyl-3-fluorophenyl)-1,1-difluoroethyl]cyclohexyl]cyclohexyl]-5-propyl-1,3-dioxane?
The InChIKey is HTBKFHPZPYBQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43F3O2/c1-3-5-21-18-33-28(34-19-21)25-10-8-23(9-11-25)24-12-14-26(15-13-24)29(31,32)17-20-6-7-22(4-2)27(30)16-20/h6-7,16,21,23-26,28H,3-5,8-15,17-19H2,1-2H3.
What are the key properties of 2-[4-[4-[2-(4-ethyl-3-fluorophenyl)-1,1-difluoroethyl]cyclohexyl]cyclohexyl]-5-propyl-1,3-dioxane?
2-[4-[4-[2-(4-ethyl-3-fluorophenyl)-1,1-difluoroethyl]cyclohexyl]cyclohexyl]-5-propyl-1,3-dioxane has a molecular weight of 480.66 g/mol, XLogP of 7.97, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-(4-ethyl-3-fluorophenyl)-1,1-difluoroethyl]cyclohexyl]cyclohexyl]-5-propyl-1,3-dioxane is sourced from PubChem (CID 18344195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).