7,8-bis(trifluoromethyl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene

C12H14F6 — CID 87947834

IUPAC7,8-bis(trifluoromethyl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene
SMILESFC(F)(F)C1=C(C(F)(F)F)C2CCCCC2CC1
InChIInChI=1S/C12H14F6/c13-11(14,15)9-6-5-7-3-1-2-4-8(7)10(9)12(16,17)18/h7-8H,1-6H2
InChIKeyRKMGKPUNYHKOCJ-UHFFFAOYSA-N
MW272.23 g/mol
LogP5.01
Rot. Bonds

About 7,8-bis(trifluoromethyl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene

7,8-bis(trifluoromethyl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene (PubChem CID 87947834) has the molecular formula C12H14F6 and a molecular weight of 272.23 g/mol. Its IUPAC name is 7,8-bis(trifluoromethyl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene.

Molecular Properties

Compound Name7,8-bis(trifluoromethyl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene
PubChem CID87947834
Molecular FormulaC12H14F6
Molecular Weight272.23 g/mol
Exact Mass272.10
IUPAC Name7,8-bis(trifluoromethyl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene
SMILESFC(F)(F)C1=C(C(F)(F)F)C2CCCCC2CC1
InChIInChI=1S/C12H14F6/c13-11(14,15)9-6-5-7-3-1-2-4-8(7)10(9)12(16,17)18/h7-8H,1-6H2
InChIKeyRKMGKPUNYHKOCJ-UHFFFAOYSA-N
XLogP5.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.23
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,8-bis(trifluoromethyl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene?
The IUPAC name of 7,8-bis(trifluoromethyl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene (CID 87947834) is 7,8-bis(trifluoromethyl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene.
What is the SMILES notation for 7,8-bis(trifluoromethyl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene?
The canonical SMILES for 7,8-bis(trifluoromethyl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene is FC(F)(F)C1=C(C(F)(F)F)C2CCCCC2CC1.
What is the InChIKey of 7,8-bis(trifluoromethyl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene?
The InChIKey is RKMGKPUNYHKOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F6/c13-11(14,15)9-6-5-7-3-1-2-4-8(7)10(9)12(16,17)18/h7-8H,1-6H2.
What are the key properties of 7,8-bis(trifluoromethyl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene?
7,8-bis(trifluoromethyl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene has a molecular weight of 272.23 g/mol, XLogP of 5.01, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-bis(trifluoromethyl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene is sourced from PubChem (CID 87947834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).