(1E,3E,6E)-1,3-difluoro-7-methylcycloocta-1,3,6-triene

C9H10F2 — CID 130195066

IUPAC(1E,3E,6E)-1,3-difluoro-7-methylcycloocta-1,3,6-triene
SMILESC/C1=C/C/C=C(F)\C=C(\F)C1
InChIInChI=1S/C9H10F2/c1-7-3-2-4-8(10)6-9(11)5-7/h3-4,6H,2,5H2,1H3/b7-3-,8-4+,9-6+
InChIKeyHCGYSPZGISVGMF-QKFDIOLESA-N
MW156.18 g/mol
LogP3.43
Rot. Bonds

About (1E,3E,6E)-1,3-difluoro-7-methylcycloocta-1,3,6-triene

(1E,3E,6E)-1,3-difluoro-7-methylcycloocta-1,3,6-triene (PubChem CID 130195066) has the molecular formula C9H10F2 and a molecular weight of 156.18 g/mol. Its IUPAC name is (1E,3E,6E)-1,3-difluoro-7-methylcycloocta-1,3,6-triene.

Molecular Properties

Compound Name(1E,3E,6E)-1,3-difluoro-7-methylcycloocta-1,3,6-triene
PubChem CID130195066
Molecular FormulaC9H10F2
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name(1E,3E,6E)-1,3-difluoro-7-methylcycloocta-1,3,6-triene
SMILESC/C1=C/C/C=C(F)\C=C(\F)C1
InChIInChI=1S/C9H10F2/c1-7-3-2-4-8(10)6-9(11)5-7/h3-4,6H,2,5H2,1H3/b7-3-,8-4+,9-6+
InChIKeyHCGYSPZGISVGMF-QKFDIOLESA-N
XLogP3.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 53.43
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 (1E,3E,6E)-1,3-difluoro-7-methylcycloocta-1,3,6-triene?
The IUPAC name of (1E,3E,6E)-1,3-difluoro-7-methylcycloocta-1,3,6-triene (CID 130195066) is (1E,3E,6E)-1,3-difluoro-7-methylcycloocta-1,3,6-triene.
What is the SMILES notation for (1E,3E,6E)-1,3-difluoro-7-methylcycloocta-1,3,6-triene?
The canonical SMILES for (1E,3E,6E)-1,3-difluoro-7-methylcycloocta-1,3,6-triene is C/C1=C/C/C=C(F)\C=C(\F)C1.
What is the InChIKey of (1E,3E,6E)-1,3-difluoro-7-methylcycloocta-1,3,6-triene?
The InChIKey is HCGYSPZGISVGMF-QKFDIOLESA-N. The full InChI is InChI=1S/C9H10F2/c1-7-3-2-4-8(10)6-9(11)5-7/h3-4,6H,2,5H2,1H3/b7-3-,8-4+,9-6+.
What are the key properties of (1E,3E,6E)-1,3-difluoro-7-methylcycloocta-1,3,6-triene?
(1E,3E,6E)-1,3-difluoro-7-methylcycloocta-1,3,6-triene has a molecular weight of 156.18 g/mol, XLogP of 3.43, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E,6E)-1,3-difluoro-7-methylcycloocta-1,3,6-triene is sourced from PubChem (CID 130195066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).