2-[2-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]cyclohexyl]ethyl]-5-ethyl-1,3-dioxane

C27H29F7O2 — CID 20656646

IUPAC2-[2-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]cyclohexyl]ethyl]-5-ethyl-1,3-dioxane
SMILESCCC1COC(CCC2CCC(c3cc(F)c(-c4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)CC2)OC1
InChIInChI=1S/C27H29F7O2/c1-2-15-13-35-24(36-14-15)8-5-16-3-6-17(7-4-16)18-9-20(28)25(21(29)10-18)19-11-22(30)26(23(31)12-19)27(32,33)34/h9-12,15-17,24H,2-8,13-14H2,1H3
InChIKeyITPVIGHEKWCRQU-UHFFFAOYSA-N
MW518.51 g/mol
LogP8.38
Rot. Bonds6

About 2-[2-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]cyclohexyl]ethyl]-5-ethyl-1,3-dioxane

2-[2-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]cyclohexyl]ethyl]-5-ethyl-1,3-dioxane (PubChem CID 20656646) has the molecular formula C27H29F7O2 and a molecular weight of 518.51 g/mol. Its IUPAC name is 2-[2-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]cyclohexyl]ethyl]-5-ethyl-1,3-dioxane.

Molecular Properties

Compound Name2-[2-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]cyclohexyl]ethyl]-5-ethyl-1,3-dioxane
PubChem CID20656646
Molecular FormulaC27H29F7O2
Molecular Weight518.51 g/mol
Exact Mass518.21
IUPAC Name2-[2-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]cyclohexyl]ethyl]-5-ethyl-1,3-dioxane
SMILESCCC1COC(CCC2CCC(c3cc(F)c(-c4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)CC2)OC1
InChIInChI=1S/C27H29F7O2/c1-2-15-13-35-24(36-14-15)8-5-16-3-6-17(7-4-16)18-9-20(28)25(21(29)10-18)19-11-22(30)26(23(31)12-19)27(32,33)34/h9-12,15-17,24H,2-8,13-14H2,1H3
InChIKeyITPVIGHEKWCRQU-UHFFFAOYSA-N
XLogP8.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.51
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-[4-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 88998813
1,3-difluoro-5-[4-[2-[4-(3-methylpentyl)cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethyl)benzene
CID 22373797
4-[2-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]ethyl]-1-propylsilinane
CID 54458471
5-[4-[(E)-4-(4-ethylcyclohexyl)but-3-enyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 139629305
2-[4-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-3,5-difluorophenyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene
CID 59247704
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-[4-(4-ethylcyclohexyl)cyclohexyl]-1,3-difluorobenzene
CID 122469905
5-(4-butylcyclohexyl)-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-1,3-dioxane
CID 20656876
2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139866848
1,3-difluoro-5-[4-(3-propylcyclopentyl)phenyl]-2-(trifluoromethyl)benzene
CID 58555558
6-[2,6-difluoro-4-(4-heptylcyclohexyl)phenyl]-1,3-difluoro-2-(trifluoromethyl)naphthalene
CID 139856611
2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-5-(methoxymethyl)-1,3-dioxane
CID 122500670
1,3-difluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-2-(trifluoromethyl)benzene
CID 147843126

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]cyclohexyl]ethyl]-5-ethyl-1,3-dioxane?
The IUPAC name of 2-[2-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]cyclohexyl]ethyl]-5-ethyl-1,3-dioxane (CID 20656646) is 2-[2-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]cyclohexyl]ethyl]-5-ethyl-1,3-dioxane.
What is the SMILES notation for 2-[2-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]cyclohexyl]ethyl]-5-ethyl-1,3-dioxane?
The canonical SMILES for 2-[2-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]cyclohexyl]ethyl]-5-ethyl-1,3-dioxane is CCC1COC(CCC2CCC(c3cc(F)c(-c4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)CC2)OC1.
What is the InChIKey of 2-[2-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]cyclohexyl]ethyl]-5-ethyl-1,3-dioxane?
The InChIKey is ITPVIGHEKWCRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F7O2/c1-2-15-13-35-24(36-14-15)8-5-16-3-6-17(7-4-16)18-9-20(28)25(21(29)10-18)19-11-22(30)26(23(31)12-19)27(32,33)34/h9-12,15-17,24H,2-8,13-14H2,1H3.
What are the key properties of 2-[2-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]cyclohexyl]ethyl]-5-ethyl-1,3-dioxane?
2-[2-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]cyclohexyl]ethyl]-5-ethyl-1,3-dioxane has a molecular weight of 518.51 g/mol, XLogP of 8.38, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]cyclohexyl]ethyl]-5-ethyl-1,3-dioxane is sourced from PubChem (CID 20656646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).