2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1,2,3,4,4a,5,8,8a-octahydronaphthalene

C14H18F6 — CID 59042279

IUPAC2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1,2,3,4,4a,5,8,8a-octahydronaphthalene
SMILESCC(C1CCC2CC=CCC2C1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H18F6/c1-12(13(15,16)17,14(18,19)20)11-7-6-9-4-2-3-5-10(9)8-11/h2-3,9-11H,4-8H2,1H3
InChIKeyHMFHMMIYUJEHRI-UHFFFAOYSA-N
MW300.29 g/mol
LogP5.50
Rot. Bonds1

About 2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1,2,3,4,4a,5,8,8a-octahydronaphthalene

2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1,2,3,4,4a,5,8,8a-octahydronaphthalene (PubChem CID 59042279) has the molecular formula C14H18F6 and a molecular weight of 300.29 g/mol. Its IUPAC name is 2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1,2,3,4,4a,5,8,8a-octahydronaphthalene.

Molecular Properties

Compound Name2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1,2,3,4,4a,5,8,8a-octahydronaphthalene
PubChem CID59042279
Molecular FormulaC14H18F6
Molecular Weight300.29 g/mol
Exact Mass300.13
IUPAC Name2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1,2,3,4,4a,5,8,8a-octahydronaphthalene
SMILESCC(C1CCC2CC=CCC2C1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H18F6/c1-12(13(15,16)17,14(18,19)20)11-7-6-9-4-2-3-5-10(9)8-11/h2-3,9-11H,4-8H2,1H3
InChIKeyHMFHMMIYUJEHRI-UHFFFAOYSA-N
XLogP5.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.29
LogP ≤ 55.50
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

2-Isopropenyl-4a,8-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene
CID 10123
alpha-Selinene
CID 10856614
(1S,4aS)-1,4a-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene
CID 16667386
(-)-7-epi-alpha-Selinene
CID 10726905
5-Epi-alpha-selinene
CID 11052745
Eremophyllene
CID 6428416
Cadinene, (-)-
CID 3032853
(3S,4aS,8aR)-5,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene
CID 12309809
(3R,4aR,8aS)-5,8a-dimethyl-3-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene
CID 91297540
(3R,4aR,8aR)-5,8a-dimethyl-3-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene
CID 140799050
(3R,4aR,8aS)-5,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene
CID 12309811
(3R,4aS,8aS)-8a-methyl-5-methylidene-3-prop-1-en-2-yl-1,2,3,4,4a,6-hexahydronaphthalene
CID 15381873

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1,2,3,4,4a,5,8,8a-octahydronaphthalene?
The IUPAC name of 2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1,2,3,4,4a,5,8,8a-octahydronaphthalene (CID 59042279) is 2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1,2,3,4,4a,5,8,8a-octahydronaphthalene.
What is the SMILES notation for 2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1,2,3,4,4a,5,8,8a-octahydronaphthalene?
The canonical SMILES for 2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1,2,3,4,4a,5,8,8a-octahydronaphthalene is CC(C1CCC2CC=CCC2C1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1,2,3,4,4a,5,8,8a-octahydronaphthalene?
The InChIKey is HMFHMMIYUJEHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F6/c1-12(13(15,16)17,14(18,19)20)11-7-6-9-4-2-3-5-10(9)8-11/h2-3,9-11H,4-8H2,1H3.
What are the key properties of 2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1,2,3,4,4a,5,8,8a-octahydronaphthalene?
2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1,2,3,4,4a,5,8,8a-octahydronaphthalene has a molecular weight of 300.29 g/mol, XLogP of 5.50, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1,2,3,4,4a,5,8,8a-octahydronaphthalene is sourced from PubChem (CID 59042279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).