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

C29H34F6O3 — CID 20656625

IUPAC2-[2-[4-[3,5-difluoro-4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]phenyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(CCC2CCC(c3cc(F)c(-c4ccc(OCC(F)(F)F)c(F)c4)c(F)c3)CC2)OC1
InChIInChI=1S/C29H34F6O3/c1-2-3-19-15-36-27(37-16-19)11-6-18-4-7-20(8-5-18)22-13-24(31)28(25(32)14-22)21-9-10-26(23(30)12-21)38-17-29(33,34)35/h9-10,12-14,18-20,27H,2-8,11,15-17H2,1H3
InChIKeyVOIXZXMOYIPGPE-UHFFFAOYSA-N
MW544.58 g/mol
LogP8.56
Rot. Bonds9

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

2-[2-[4-[3,5-difluoro-4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]phenyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane (PubChem CID 20656625) has the molecular formula C29H34F6O3 and a molecular weight of 544.58 g/mol. Its IUPAC name is 2-[2-[4-[3,5-difluoro-4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]phenyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane.

Molecular Properties

Compound Name2-[2-[4-[3,5-difluoro-4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]phenyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane
PubChem CID20656625
Molecular FormulaC29H34F6O3
Molecular Weight544.58 g/mol
Exact Mass544.24
IUPAC Name2-[2-[4-[3,5-difluoro-4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]phenyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(CCC2CCC(c3cc(F)c(-c4ccc(OCC(F)(F)F)c(F)c4)c(F)c3)CC2)OC1
InChIInChI=1S/C29H34F6O3/c1-2-3-19-15-36-27(37-16-19)11-6-18-4-7-20(8-5-18)22-13-24(31)28(25(32)14-22)21-9-10-26(23(30)12-21)38-17-29(33,34)35/h9-10,12-14,18-20,27H,2-8,11,15-17H2,1H3
InChIKeyVOIXZXMOYIPGPE-UHFFFAOYSA-N
XLogP8.56
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.58
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[3,5-difluoro-4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]phenyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane?
The IUPAC name of 2-[2-[4-[3,5-difluoro-4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]phenyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane (CID 20656625) is 2-[2-[4-[3,5-difluoro-4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]phenyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane.
What is the SMILES notation for 2-[2-[4-[3,5-difluoro-4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]phenyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane?
The canonical SMILES for 2-[2-[4-[3,5-difluoro-4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]phenyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane is CCCC1COC(CCC2CCC(c3cc(F)c(-c4ccc(OCC(F)(F)F)c(F)c4)c(F)c3)CC2)OC1.
What is the InChIKey of 2-[2-[4-[3,5-difluoro-4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]phenyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane?
The InChIKey is VOIXZXMOYIPGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F6O3/c1-2-3-19-15-36-27(37-16-19)11-6-18-4-7-20(8-5-18)22-13-24(31)28(25(32)14-22)21-9-10-26(23(30)12-21)38-17-29(33,34)35/h9-10,12-14,18-20,27H,2-8,11,15-17H2,1H3.
What are the key properties of 2-[2-[4-[3,5-difluoro-4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]phenyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane?
2-[2-[4-[3,5-difluoro-4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]phenyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane has a molecular weight of 544.58 g/mol, XLogP of 8.56, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[3,5-difluoro-4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]phenyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane is sourced from PubChem (CID 20656625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).