2-methyl-5-methylidene-3-(trifluoromethyl)cyclohexa-1,3-diene

C9H8F3+ — CID 163750803

IUPAC2-methyl-5-methylidene-3-(trifluoromethyl)cyclohexa-1,3-diene
SMILESC=C1C=C(C(F)(F)F)C(C)=C[CH+]1
InChIInChI=1S/C9H8F3/c1-6-3-4-7(2)8(5-6)9(10,11)12/h3-5H,1H2,2H3/q+1
InChIKeyLPVFFFWCVIKHJA-UHFFFAOYSA-N
MW173.16 g/mol
LogP3.20
Rot. Bonds

About 2-methyl-5-methylidene-3-(trifluoromethyl)cyclohexa-1,3-diene

2-methyl-5-methylidene-3-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 163750803) has the molecular formula C9H8F3+ and a molecular weight of 173.16 g/mol. Its IUPAC name is 2-methyl-5-methylidene-3-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-methyl-5-methylidene-3-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID163750803
Molecular FormulaC9H8F3+
Molecular Weight173.16 g/mol
Exact Mass173.06
IUPAC Name2-methyl-5-methylidene-3-(trifluoromethyl)cyclohexa-1,3-diene
SMILESC=C1C=C(C(F)(F)F)C(C)=C[CH+]1
InChIInChI=1S/C9H8F3/c1-6-3-4-7(2)8(5-6)9(10,11)12/h3-5H,1H2,2H3/q+1
InChIKeyLPVFFFWCVIKHJA-UHFFFAOYSA-N
XLogP3.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.16
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-methylidene-3-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 2-methyl-5-methylidene-3-(trifluoromethyl)cyclohexa-1,3-diene (CID 163750803) is 2-methyl-5-methylidene-3-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 2-methyl-5-methylidene-3-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 2-methyl-5-methylidene-3-(trifluoromethyl)cyclohexa-1,3-diene is C=C1C=C(C(F)(F)F)C(C)=C[CH+]1.
What is the InChIKey of 2-methyl-5-methylidene-3-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is LPVFFFWCVIKHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3/c1-6-3-4-7(2)8(5-6)9(10,11)12/h3-5H,1H2,2H3/q+1.
What are the key properties of 2-methyl-5-methylidene-3-(trifluoromethyl)cyclohexa-1,3-diene?
2-methyl-5-methylidene-3-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 173.16 g/mol, XLogP of 3.20, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-methylidene-3-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 163750803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).