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

C18H23F3O — CID 154531292

IUPAC2-methyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCC1CCC2CC(c3ccc(OC(F)(F)F)cc3)CCC2C1
InChIInChI=1S/C18H23F3O/c1-12-2-3-16-11-15(5-4-14(16)10-12)13-6-8-17(9-7-13)22-18(19,20)21/h6-9,12,14-16H,2-5,10-11H2,1H3
InChIKeyRJWKFMRVGCCSRM-UHFFFAOYSA-N
MW312.38 g/mol
LogP5.91
Rot. Bonds2

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

2-methyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 154531292) has the molecular formula C18H23F3O and a molecular weight of 312.38 g/mol. Its IUPAC name is 2-methyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-methyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID154531292
Molecular FormulaC18H23F3O
Molecular Weight312.38 g/mol
Exact Mass312.17
IUPAC Name2-methyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCC1CCC2CC(c3ccc(OC(F)(F)F)cc3)CCC2C1
InChIInChI=1S/C18H23F3O/c1-12-2-3-16-11-15(5-4-14(16)10-12)13-6-8-17(9-7-13)22-18(19,20)21/h6-9,12,14-16H,2-5,10-11H2,1H3
InChIKeyRJWKFMRVGCCSRM-UHFFFAOYSA-N
XLogP5.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.38
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[2-(4-propylcyclohexyl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837145
(4aR,6R,8aR)-2-propyl-6-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809535
2-butoxy-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139865755
(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-chlorophenyl)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384197
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
1-[4-(4-methylcyclohex-2-en-1-yl)cyclohexyl]-4-(trifluoromethoxy)benzene
CID 162570074
2-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837275
1-(4-fluorocyclohexyl)-4-(trifluoromethoxy)benzene
CID 23539864
2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385102
4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexan-1-one
CID 67758972
1-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]-4-(trifluoromethoxy)benzene
CID 19695352

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-methyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 154531292) is 2-methyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-methyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-methyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CC1CCC2CC(c3ccc(OC(F)(F)F)cc3)CCC2C1.
What is the InChIKey of 2-methyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is RJWKFMRVGCCSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3O/c1-12-2-3-16-11-15(5-4-14(16)10-12)13-6-8-17(9-7-13)22-18(19,20)21/h6-9,12,14-16H,2-5,10-11H2,1H3.
What are the key properties of 2-methyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-methyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 312.38 g/mol, XLogP of 5.91, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 154531292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).