6,8-difluoro-3-[2-(4-propylcyclohexyl)ethyl]-7-[4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene

C28H31F5O — CID 139952159

IUPAC6,8-difluoro-3-[2-(4-propylcyclohexyl)ethyl]-7-[4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene
SMILESCCCC1CCC(CCC2=Cc3cc(F)c(-c4ccc(OC(F)(F)F)cc4)c(F)c3CC2)CC1
InChIInChI=1S/C28H31F5O/c1-2-3-18-4-6-19(7-5-18)8-9-20-10-15-24-22(16-20)17-25(29)26(27(24)30)21-11-13-23(14-12-21)34-28(31,32)33/h11-14,16-19H,2-10,15H2,1H3
InChIKeyNZIHUTLBMOJSBW-UHFFFAOYSA-N
MW478.55 g/mol
LogP9.25
Rot. Bonds7

About 6,8-difluoro-3-[2-(4-propylcyclohexyl)ethyl]-7-[4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene

6,8-difluoro-3-[2-(4-propylcyclohexyl)ethyl]-7-[4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene (PubChem CID 139952159) has the molecular formula C28H31F5O and a molecular weight of 478.55 g/mol. Its IUPAC name is 6,8-difluoro-3-[2-(4-propylcyclohexyl)ethyl]-7-[4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene.

Molecular Properties

Compound Name6,8-difluoro-3-[2-(4-propylcyclohexyl)ethyl]-7-[4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene
PubChem CID139952159
Molecular FormulaC28H31F5O
Molecular Weight478.55 g/mol
Exact Mass478.23
IUPAC Name6,8-difluoro-3-[2-(4-propylcyclohexyl)ethyl]-7-[4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene
SMILESCCCC1CCC(CCC2=Cc3cc(F)c(-c4ccc(OC(F)(F)F)cc4)c(F)c3CC2)CC1
InChIInChI=1S/C28H31F5O/c1-2-3-18-4-6-19(7-5-18)8-9-20-10-15-24-22(16-20)17-25(29)26(27(24)30)21-11-13-23(14-12-21)34-28(31,32)33/h11-14,16-19H,2-10,15H2,1H3
InChIKeyNZIHUTLBMOJSBW-UHFFFAOYSA-N
XLogP9.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-[2-(4-butylcyclohexyl)ethyl]-7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6,8-difluoro-1,2-dihydronaphthalene
CID 139952221
6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[2-(4-pentylcyclohexyl)ethyl]-1,2-dihydronaphthalene
CID 139952091
6,8-difluoro-7-(4-fluorophenyl)-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene
CID 139952031
8-fluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[2-(4-propylcyclohexyl)ethyl]-1,2-dihydronaphthalene
CID 139960658
5,7-difluoro-2-propyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139852312
6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-pentyl-1,2-dihydronaphthalene
CID 139952098
[5,7-difluoro-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydronaphthalen-2-yl] pentanoate
CID 139952144
7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-8-fluoro-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene
CID 139960524
6,8-difluoro-3-heptyl-7-(3,4,5-trifluorophenyl)-1,2-dihydronaphthalene
CID 139952245
3-[2-(4-butylcyclohexyl)ethyl]-6-fluoro-7-(trifluoromethoxy)-1,2-dihydronaphthalene
CID 139961406
2-[2-[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]-5-propyl-1,3-dioxane
CID 20656593
3-(2,6-difluoro-4-propylphenyl)-8-fluoro-7-[4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene
CID 139960351

Frequently Asked Questions

What is the IUPAC name of 6,8-difluoro-3-[2-(4-propylcyclohexyl)ethyl]-7-[4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene?
The IUPAC name of 6,8-difluoro-3-[2-(4-propylcyclohexyl)ethyl]-7-[4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene (CID 139952159) is 6,8-difluoro-3-[2-(4-propylcyclohexyl)ethyl]-7-[4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene.
What is the SMILES notation for 6,8-difluoro-3-[2-(4-propylcyclohexyl)ethyl]-7-[4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene?
The canonical SMILES for 6,8-difluoro-3-[2-(4-propylcyclohexyl)ethyl]-7-[4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene is CCCC1CCC(CCC2=Cc3cc(F)c(-c4ccc(OC(F)(F)F)cc4)c(F)c3CC2)CC1.
What is the InChIKey of 6,8-difluoro-3-[2-(4-propylcyclohexyl)ethyl]-7-[4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene?
The InChIKey is NZIHUTLBMOJSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F5O/c1-2-3-18-4-6-19(7-5-18)8-9-20-10-15-24-22(16-20)17-25(29)26(27(24)30)21-11-13-23(14-12-21)34-28(31,32)33/h11-14,16-19H,2-10,15H2,1H3.
What are the key properties of 6,8-difluoro-3-[2-(4-propylcyclohexyl)ethyl]-7-[4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene?
6,8-difluoro-3-[2-(4-propylcyclohexyl)ethyl]-7-[4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene has a molecular weight of 478.55 g/mol, XLogP of 9.25, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-difluoro-3-[2-(4-propylcyclohexyl)ethyl]-7-[4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene is sourced from PubChem (CID 139952159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).