1-methyl-4-methylidene-2-(trifluoromethyl)cyclohexane

C9H13F3 — CID 90946116

IUPAC1-methyl-4-methylidene-2-(trifluoromethyl)cyclohexane
SMILESC=C1CCC(C)C(C(F)(F)F)C1
InChIInChI=1S/C9H13F3/c1-6-3-4-7(2)8(5-6)9(10,11)12/h7-8H,1,3-5H2,2H3
InChIKeyDJMJZSPHZWQAPG-UHFFFAOYSA-N
MW178.20 g/mol
LogP3.54
Rot. Bonds

About 1-methyl-4-methylidene-2-(trifluoromethyl)cyclohexane

1-methyl-4-methylidene-2-(trifluoromethyl)cyclohexane (PubChem CID 90946116) has the molecular formula C9H13F3 and a molecular weight of 178.20 g/mol. Its IUPAC name is 1-methyl-4-methylidene-2-(trifluoromethyl)cyclohexane.

Molecular Properties

Compound Name1-methyl-4-methylidene-2-(trifluoromethyl)cyclohexane
PubChem CID90946116
Molecular FormulaC9H13F3
Molecular Weight178.20 g/mol
Exact Mass178.10
IUPAC Name1-methyl-4-methylidene-2-(trifluoromethyl)cyclohexane
SMILESC=C1CCC(C)C(C(F)(F)F)C1
InChIInChI=1S/C9H13F3/c1-6-3-4-7(2)8(5-6)9(10,11)12/h7-8H,1,3-5H2,2H3
InChIKeyDJMJZSPHZWQAPG-UHFFFAOYSA-N
XLogP3.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.20
LogP ≤ 53.54
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-4-methylidene-2-(trifluoromethyl)cyclohexane?
The IUPAC name of 1-methyl-4-methylidene-2-(trifluoromethyl)cyclohexane (CID 90946116) is 1-methyl-4-methylidene-2-(trifluoromethyl)cyclohexane.
What is the SMILES notation for 1-methyl-4-methylidene-2-(trifluoromethyl)cyclohexane?
The canonical SMILES for 1-methyl-4-methylidene-2-(trifluoromethyl)cyclohexane is C=C1CCC(C)C(C(F)(F)F)C1.
What is the InChIKey of 1-methyl-4-methylidene-2-(trifluoromethyl)cyclohexane?
The InChIKey is DJMJZSPHZWQAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3/c1-6-3-4-7(2)8(5-6)9(10,11)12/h7-8H,1,3-5H2,2H3.
What are the key properties of 1-methyl-4-methylidene-2-(trifluoromethyl)cyclohexane?
1-methyl-4-methylidene-2-(trifluoromethyl)cyclohexane has a molecular weight of 178.20 g/mol, XLogP of 3.54, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-methylidene-2-(trifluoromethyl)cyclohexane is sourced from PubChem (CID 90946116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).