1-methyl-3,3-bis(trifluoromethyl)cyclohexene

C9H10F6 — CID 84820758

IUPAC1-methyl-3,3-bis(trifluoromethyl)cyclohexene
SMILESCC1=CC(C(F)(F)F)(C(F)(F)F)CCC1
InChIInChI=1S/C9H10F6/c1-6-3-2-4-7(5-6,8(10,11)12)9(13,14)15/h5H,2-4H2,1H3
InChIKeyVJXOKVVSXAHCPK-UHFFFAOYSA-N
MW232.17 g/mol
LogP4.23
Rot. Bonds

About 1-methyl-3,3-bis(trifluoromethyl)cyclohexene

1-methyl-3,3-bis(trifluoromethyl)cyclohexene (PubChem CID 84820758) has the molecular formula C9H10F6 and a molecular weight of 232.17 g/mol. Its IUPAC name is 1-methyl-3,3-bis(trifluoromethyl)cyclohexene.

Molecular Properties

Compound Name1-methyl-3,3-bis(trifluoromethyl)cyclohexene
PubChem CID84820758
Molecular FormulaC9H10F6
Molecular Weight232.17 g/mol
Exact Mass232.07
IUPAC Name1-methyl-3,3-bis(trifluoromethyl)cyclohexene
SMILESCC1=CC(C(F)(F)F)(C(F)(F)F)CCC1
InChIInChI=1S/C9H10F6/c1-6-3-2-4-7(5-6,8(10,11)12)9(13,14)15/h5H,2-4H2,1H3
InChIKeyVJXOKVVSXAHCPK-UHFFFAOYSA-N
XLogP4.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.17
LogP ≤ 54.23
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 1-methyl-3,3-bis(trifluoromethyl)cyclohexene?
The IUPAC name of 1-methyl-3,3-bis(trifluoromethyl)cyclohexene (CID 84820758) is 1-methyl-3,3-bis(trifluoromethyl)cyclohexene.
What is the SMILES notation for 1-methyl-3,3-bis(trifluoromethyl)cyclohexene?
The canonical SMILES for 1-methyl-3,3-bis(trifluoromethyl)cyclohexene is CC1=CC(C(F)(F)F)(C(F)(F)F)CCC1.
What is the InChIKey of 1-methyl-3,3-bis(trifluoromethyl)cyclohexene?
The InChIKey is VJXOKVVSXAHCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F6/c1-6-3-2-4-7(5-6,8(10,11)12)9(13,14)15/h5H,2-4H2,1H3.
What are the key properties of 1-methyl-3,3-bis(trifluoromethyl)cyclohexene?
1-methyl-3,3-bis(trifluoromethyl)cyclohexene has a molecular weight of 232.17 g/mol, XLogP of 4.23, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3,3-bis(trifluoromethyl)cyclohexene is sourced from PubChem (CID 84820758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).