2-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene

C22H29F3 — CID 139864866

IUPAC2-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene
SMILESCC1CCC2CC(C3CCc4cc(C(F)(F)F)ccc4C3)CCC2C1
InChIInChI=1S/C22H29F3/c1-14-2-3-16-11-17(5-4-15(16)10-14)18-6-7-20-13-21(22(23,24)25)9-8-19(20)12-18/h8-9,13-18H,2-7,10-12H2,1H3
InChIKeyBWIBLYBGHPHMQQ-UHFFFAOYSA-N
MW350.47 g/mol
LogP6.66
Rot. Bonds1

About 2-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene

2-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene (PubChem CID 139864866) has the molecular formula C22H29F3 and a molecular weight of 350.47 g/mol. Its IUPAC name is 2-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name2-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene
PubChem CID139864866
Molecular FormulaC22H29F3
Molecular Weight350.47 g/mol
Exact Mass350.22
IUPAC Name2-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene
SMILESCC1CCC2CC(C3CCc4cc(C(F)(F)F)ccc4C3)CCC2C1
InChIInChI=1S/C22H29F3/c1-14-2-3-16-11-17(5-4-15(16)10-14)18-6-7-20-13-21(22(23,24)25)9-8-19(20)12-18/h8-9,13-18H,2-7,10-12H2,1H3
InChIKeyBWIBLYBGHPHMQQ-UHFFFAOYSA-N
XLogP6.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.47
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 2-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene (CID 139864866) is 2-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 2-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 2-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene is CC1CCC2CC(C3CCc4cc(C(F)(F)F)ccc4C3)CCC2C1.
What is the InChIKey of 2-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene?
The InChIKey is BWIBLYBGHPHMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3/c1-14-2-3-16-11-17(5-4-15(16)10-14)18-6-7-20-13-21(22(23,24)25)9-8-19(20)12-18/h8-9,13-18H,2-7,10-12H2,1H3.
What are the key properties of 2-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene?
2-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 350.47 g/mol, XLogP of 6.66, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139864866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).