2-[3-fluoro-4-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]phenyl]-5-propyl-1,3-dioxane

C26H38F2O2 — CID 70797487

IUPAC2-[3-fluoro-4-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]phenyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(c2ccc(C3CCC(C4CCC(CF)CC4)CC3)c(F)c2)OC1
InChIInChI=1S/C26H38F2O2/c1-2-3-19-16-29-26(30-17-19)23-12-13-24(25(28)14-23)22-10-8-21(9-11-22)20-6-4-18(15-27)5-7-20/h12-14,18-22,26H,2-11,15-17H2,1H3
InChIKeyOIOLJZOWKMVANF-UHFFFAOYSA-N
MW420.58 g/mol
LogP7.34
Rot. Bonds6

About 2-[3-fluoro-4-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]phenyl]-5-propyl-1,3-dioxane

2-[3-fluoro-4-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]phenyl]-5-propyl-1,3-dioxane (PubChem CID 70797487) has the molecular formula C26H38F2O2 and a molecular weight of 420.58 g/mol. Its IUPAC name is 2-[3-fluoro-4-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]phenyl]-5-propyl-1,3-dioxane.

Molecular Properties

Compound Name2-[3-fluoro-4-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]phenyl]-5-propyl-1,3-dioxane
PubChem CID70797487
Molecular FormulaC26H38F2O2
Molecular Weight420.58 g/mol
Exact Mass420.28
IUPAC Name2-[3-fluoro-4-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]phenyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(c2ccc(C3CCC(C4CCC(CF)CC4)CC3)c(F)c2)OC1
InChIInChI=1S/C26H38F2O2/c1-2-3-19-16-29-26(30-17-19)23-12-13-24(25(28)14-23)22-10-8-21(9-11-22)20-6-4-18(15-27)5-7-20/h12-14,18-22,26H,2-11,15-17H2,1H3
InChIKeyOIOLJZOWKMVANF-UHFFFAOYSA-N
XLogP7.34
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.58
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[3-fluoro-4-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]phenyl]-5-propyl-1,3-dioxane with MolForge

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Related Compounds

5-ethenyl-2-[3-fluoro-4-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]phenyl]-1,3-dioxane
CID 88978813
2-fluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-(4-propylcyclohexyl)benzene
CID 122642799
2-fluoro-1-(4-pentylcyclohexyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 118136052
2-fluoro-4-[4-[4-(fluoromethyl)cyclohexyl]phenyl]-1-(4-propylcyclohexyl)benzene
CID 21265243
3-[3-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-6-propyl-3,4-dihydro-2H-pyran
CID 118583726
5-ethenyl-2-[4-[3-fluoro-4-[4-(fluoromethyl)cyclohexyl]phenyl]cyclohexyl]-1,3-dioxane
CID 88978808
2-(3-fluorophenyl)-5-propyl-1,3-dioxane
CID 54244668
2-[4-(3-fluoro-4-methylphenyl)cyclohexyl]-5-propyl-1,3-dioxane
CID 20656727
2,4-difluoro-1-(4-propylcyclohexyl)benzene
CID 20677019
2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-propyl-1,3-dioxane
CID 54250531
2-(3,4-difluorophenyl)-5-(4-heptylcyclohexyl)-1,3-dioxane
CID 19738712
2-(difluoromethyl)-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 15041745

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]phenyl]-5-propyl-1,3-dioxane?
The IUPAC name of 2-[3-fluoro-4-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]phenyl]-5-propyl-1,3-dioxane (CID 70797487) is 2-[3-fluoro-4-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]phenyl]-5-propyl-1,3-dioxane.
What is the SMILES notation for 2-[3-fluoro-4-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]phenyl]-5-propyl-1,3-dioxane?
The canonical SMILES for 2-[3-fluoro-4-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]phenyl]-5-propyl-1,3-dioxane is CCCC1COC(c2ccc(C3CCC(C4CCC(CF)CC4)CC3)c(F)c2)OC1.
What is the InChIKey of 2-[3-fluoro-4-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]phenyl]-5-propyl-1,3-dioxane?
The InChIKey is OIOLJZOWKMVANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38F2O2/c1-2-3-19-16-29-26(30-17-19)23-12-13-24(25(28)14-23)22-10-8-21(9-11-22)20-6-4-18(15-27)5-7-20/h12-14,18-22,26H,2-11,15-17H2,1H3.
What are the key properties of 2-[3-fluoro-4-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]phenyl]-5-propyl-1,3-dioxane?
2-[3-fluoro-4-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]phenyl]-5-propyl-1,3-dioxane has a molecular weight of 420.58 g/mol, XLogP of 7.34, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]phenyl]-5-propyl-1,3-dioxane is sourced from PubChem (CID 70797487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).