1,1,2-trifluoro-6-methylhepta-1,6-diene

C8H11F3 — CID 19994177

IUPAC1,1,2-trifluoro-6-methylhepta-1,6-diene
SMILESC=C(C)CCCC(F)=C(F)F
InChIInChI=1S/C8H11F3/c1-6(2)4-3-5-7(9)8(10)11/h1,3-5H2,2H3
InChIKeyJTSBUXWIUIKFOM-UHFFFAOYSA-N
MW164.17 g/mol
LogP3.81
Rot. Bonds4

About 1,1,2-trifluoro-6-methylhepta-1,6-diene

1,1,2-trifluoro-6-methylhepta-1,6-diene (PubChem CID 19994177) has the molecular formula C8H11F3 and a molecular weight of 164.17 g/mol. Its IUPAC name is 1,1,2-trifluoro-6-methylhepta-1,6-diene.

Molecular Properties

Compound Name1,1,2-trifluoro-6-methylhepta-1,6-diene
PubChem CID19994177
Molecular FormulaC8H11F3
Molecular Weight164.17 g/mol
Exact Mass164.08
IUPAC Name1,1,2-trifluoro-6-methylhepta-1,6-diene
SMILESC=C(C)CCCC(F)=C(F)F
InChIInChI=1S/C8H11F3/c1-6(2)4-3-5-7(9)8(10)11/h1,3-5H2,2H3
InChIKeyJTSBUXWIUIKFOM-UHFFFAOYSA-N
XLogP3.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.17
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,1,2-trifluoro-6-methylhepta-1,6-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,2-trifluoro-6-methylhepta-1,6-diene?
The IUPAC name of 1,1,2-trifluoro-6-methylhepta-1,6-diene (CID 19994177) is 1,1,2-trifluoro-6-methylhepta-1,6-diene.
What is the SMILES notation for 1,1,2-trifluoro-6-methylhepta-1,6-diene?
The canonical SMILES for 1,1,2-trifluoro-6-methylhepta-1,6-diene is C=C(C)CCCC(F)=C(F)F.
What is the InChIKey of 1,1,2-trifluoro-6-methylhepta-1,6-diene?
The InChIKey is JTSBUXWIUIKFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3/c1-6(2)4-3-5-7(9)8(10)11/h1,3-5H2,2H3.
What are the key properties of 1,1,2-trifluoro-6-methylhepta-1,6-diene?
1,1,2-trifluoro-6-methylhepta-1,6-diene has a molecular weight of 164.17 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trifluoro-6-methylhepta-1,6-diene is sourced from PubChem (CID 19994177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).