2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C24H25F5 — CID 22385102

IUPAC2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCC1CCC2CC(c3ccc(-c4cc(F)c(C(F)(F)F)c(F)c4)cc3)CCC2C1
InChIInChI=1S/C24H25F5/c1-14-2-3-19-11-18(9-8-17(19)10-14)15-4-6-16(7-5-15)20-12-21(25)23(22(26)13-20)24(27,28)29/h4-7,12-14,17-19H,2-3,8-11H2,1H3
InChIKeyDBLKEUGNYQXXTJ-UHFFFAOYSA-N
MW408.45 g/mol
LogP7.97
Rot. Bonds2

About 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 22385102) has the molecular formula C24H25F5 and a molecular weight of 408.45 g/mol. Its IUPAC name is 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID22385102
Molecular FormulaC24H25F5
Molecular Weight408.45 g/mol
Exact Mass408.19
IUPAC Name2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCC1CCC2CC(c3ccc(-c4cc(F)c(C(F)(F)F)c(F)c4)cc3)CCC2C1
InChIInChI=1S/C24H25F5/c1-14-2-3-19-11-18(9-8-17(19)10-14)15-4-6-16(7-5-15)20-12-21(25)23(22(26)13-20)24(27,28)29/h4-7,12-14,17-19H,2-3,8-11H2,1H3
InChIKeyDBLKEUGNYQXXTJ-UHFFFAOYSA-N
XLogP7.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.45
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

(2R,4aR,8aR)-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809342
(2R,4aR,8aR)-2-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809401
2-[4-(3-fluoro-4-methoxyphenyl)phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384938
1,3-difluoro-5-[4-(3-propylcyclopentyl)phenyl]-2-(trifluoromethyl)benzene
CID 58555558
1,3-difluoro-5-[2-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]ethyl]-2-(trifluoromethyl)benzene
CID 162555993
1,2,3-trifluoro-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene
CID 157263040
2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383566
1,3-difluoro-5-[4-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]phenyl]-2-(trifluoromethyl)benzene
CID 163936290
2-(4-chlorophenyl)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384197
1-fluoro-2,3-dimethyl-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene
CID 143209910
2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384447
2-methyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 154531292

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 22385102) is 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CC1CCC2CC(c3ccc(-c4cc(F)c(C(F)(F)F)c(F)c4)cc3)CCC2C1.
What is the InChIKey of 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is DBLKEUGNYQXXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F5/c1-14-2-3-19-11-18(9-8-17(19)10-14)15-4-6-16(7-5-15)20-12-21(25)23(22(26)13-20)24(27,28)29/h4-7,12-14,17-19H,2-3,8-11H2,1H3.
What are the key properties of 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 408.45 g/mol, XLogP of 7.97, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 22385102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).