1,6-dimethyl-2-(trifluoromethyl)-1,2,3,4,4a,5,8,8a-octahydronaphthalene

C13H19F3 — CID 145069435

IUPAC1,6-dimethyl-2-(trifluoromethyl)-1,2,3,4,4a,5,8,8a-octahydronaphthalene
SMILESCC1=CCC2C(CCC(C(F)(F)F)C2C)C1
InChIInChI=1S/C13H19F3/c1-8-3-5-11-9(2)12(13(14,15)16)6-4-10(11)7-8/h3,9-12H,4-7H2,1-2H3
InChIKeyWVRHTSNAOTZYSL-UHFFFAOYSA-N
MW232.29 g/mol
LogP4.57
Rot. Bonds

About 1,6-dimethyl-2-(trifluoromethyl)-1,2,3,4,4a,5,8,8a-octahydronaphthalene

1,6-dimethyl-2-(trifluoromethyl)-1,2,3,4,4a,5,8,8a-octahydronaphthalene (PubChem CID 145069435) has the molecular formula C13H19F3 and a molecular weight of 232.29 g/mol. Its IUPAC name is 1,6-dimethyl-2-(trifluoromethyl)-1,2,3,4,4a,5,8,8a-octahydronaphthalene.

Molecular Properties

Compound Name1,6-dimethyl-2-(trifluoromethyl)-1,2,3,4,4a,5,8,8a-octahydronaphthalene
PubChem CID145069435
Molecular FormulaC13H19F3
Molecular Weight232.29 g/mol
Exact Mass232.14
IUPAC Name1,6-dimethyl-2-(trifluoromethyl)-1,2,3,4,4a,5,8,8a-octahydronaphthalene
SMILESCC1=CCC2C(CCC(C(F)(F)F)C2C)C1
InChIInChI=1S/C13H19F3/c1-8-3-5-11-9(2)12(13(14,15)16)6-4-10(11)7-8/h3,9-12H,4-7H2,1-2H3
InChIKeyWVRHTSNAOTZYSL-UHFFFAOYSA-N
XLogP4.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S,7R,8S)-4-methyltricyclo[6.2.1.02,7]undec-4-ene
CID 90896353
(4aR,8aS)-6-methyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-ol
CID 131176066
2,7-dimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalene
CID 176921529
2-[(1R,6R)-4,6-dimethylcyclohex-3-en-1-yl]-1,3-dioxolane
CID 764100
5-methyl-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-ol
CID 142144963
(4R,5R)-1,4,5-trimethylcyclohexene
CID 13226239
(3aS,7aR)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole
CID 25219519
8-hydroxy-3-methyl-4,4a,5,6,6a,12,12a,12b-octahydro-1H-benzo[a]anthracen-7-one
CID 142060839
1,3-dimethyl-4-(trifluoromethyl)cyclohexene
CID 162565648
[(1S,6S)-3-methyl-6-(trifluoromethyl)cyclohex-3-en-1-yl]-phenylmethanone
CID 134980832
(4Z)-4,8-dimethylcyclooct-4-ene-1,2-diol
CID 23092826
4,5-dibromo-1-methylcyclohexene
CID 10422412

Frequently Asked Questions

What is the IUPAC name of 1,6-dimethyl-2-(trifluoromethyl)-1,2,3,4,4a,5,8,8a-octahydronaphthalene?
The IUPAC name of 1,6-dimethyl-2-(trifluoromethyl)-1,2,3,4,4a,5,8,8a-octahydronaphthalene (CID 145069435) is 1,6-dimethyl-2-(trifluoromethyl)-1,2,3,4,4a,5,8,8a-octahydronaphthalene.
What is the SMILES notation for 1,6-dimethyl-2-(trifluoromethyl)-1,2,3,4,4a,5,8,8a-octahydronaphthalene?
The canonical SMILES for 1,6-dimethyl-2-(trifluoromethyl)-1,2,3,4,4a,5,8,8a-octahydronaphthalene is CC1=CCC2C(CCC(C(F)(F)F)C2C)C1.
What is the InChIKey of 1,6-dimethyl-2-(trifluoromethyl)-1,2,3,4,4a,5,8,8a-octahydronaphthalene?
The InChIKey is WVRHTSNAOTZYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3/c1-8-3-5-11-9(2)12(13(14,15)16)6-4-10(11)7-8/h3,9-12H,4-7H2,1-2H3.
What are the key properties of 1,6-dimethyl-2-(trifluoromethyl)-1,2,3,4,4a,5,8,8a-octahydronaphthalene?
1,6-dimethyl-2-(trifluoromethyl)-1,2,3,4,4a,5,8,8a-octahydronaphthalene has a molecular weight of 232.29 g/mol, XLogP of 4.57, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethyl-2-(trifluoromethyl)-1,2,3,4,4a,5,8,8a-octahydronaphthalene is sourced from PubChem (CID 145069435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).