(2E)-1,1,1-trifluoro-2,6-dimethylhepta-2,5-diene

C9H13F3 — CID 146756954

IUPAC(2E)-1,1,1-trifluoro-2,6-dimethylhepta-2,5-diene
SMILESCC(C)=CC/C=C(\C)C(F)(F)F
InChIInChI=1S/C9H13F3/c1-7(2)5-4-6-8(3)9(10,11)12/h5-6H,4H2,1-3H3/b8-6+
InChIKeyROOUAXUQXRZLGL-SOFGYWHQSA-N
MW178.20 g/mol
LogP3.85
Rot. Bonds2

About (2E)-1,1,1-trifluoro-2,6-dimethylhepta-2,5-diene

(2E)-1,1,1-trifluoro-2,6-dimethylhepta-2,5-diene (PubChem CID 146756954) has the molecular formula C9H13F3 and a molecular weight of 178.20 g/mol. Its IUPAC name is (2E)-1,1,1-trifluoro-2,6-dimethylhepta-2,5-diene.

Molecular Properties

Compound Name(2E)-1,1,1-trifluoro-2,6-dimethylhepta-2,5-diene
PubChem CID146756954
Molecular FormulaC9H13F3
Molecular Weight178.20 g/mol
Exact Mass178.10
IUPAC Name(2E)-1,1,1-trifluoro-2,6-dimethylhepta-2,5-diene
SMILESCC(C)=CC/C=C(\C)C(F)(F)F
InChIInChI=1S/C9H13F3/c1-7(2)5-4-6-8(3)9(10,11)12/h5-6H,4H2,1-3H3/b8-6+
InChIKeyROOUAXUQXRZLGL-SOFGYWHQSA-N
XLogP3.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.20
LogP ≤ 53.85
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 (2E)-1,1,1-trifluoro-2,6-dimethylhepta-2,5-diene?
The IUPAC name of (2E)-1,1,1-trifluoro-2,6-dimethylhepta-2,5-diene (CID 146756954) is (2E)-1,1,1-trifluoro-2,6-dimethylhepta-2,5-diene.
What is the SMILES notation for (2E)-1,1,1-trifluoro-2,6-dimethylhepta-2,5-diene?
The canonical SMILES for (2E)-1,1,1-trifluoro-2,6-dimethylhepta-2,5-diene is CC(C)=CC/C=C(\C)C(F)(F)F.
What is the InChIKey of (2E)-1,1,1-trifluoro-2,6-dimethylhepta-2,5-diene?
The InChIKey is ROOUAXUQXRZLGL-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H13F3/c1-7(2)5-4-6-8(3)9(10,11)12/h5-6H,4H2,1-3H3/b8-6+.
What are the key properties of (2E)-1,1,1-trifluoro-2,6-dimethylhepta-2,5-diene?
(2E)-1,1,1-trifluoro-2,6-dimethylhepta-2,5-diene has a molecular weight of 178.20 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1,1,1-trifluoro-2,6-dimethylhepta-2,5-diene is sourced from PubChem (CID 146756954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).