(3E)-2,3,6-trifluorohepta-1,3,6-triene

C7H7F3 — CID 126636696

IUPAC(3E)-2,3,6-trifluorohepta-1,3,6-triene
SMILESC=C(F)C/C=C(/F)C(=C)F
InChIInChI=1S/C7H7F3/c1-5(8)3-4-7(10)6(2)9/h4H,1-3H2/b7-4+
InChIKeyKNFPRMDBRIYQRE-QPJJXVBHSA-N
MW148.13 g/mol
LogP3.20
Rot. Bonds3

About (3E)-2,3,6-trifluorohepta-1,3,6-triene

(3E)-2,3,6-trifluorohepta-1,3,6-triene (PubChem CID 126636696) has the molecular formula C7H7F3 and a molecular weight of 148.13 g/mol. Its IUPAC name is (3E)-2,3,6-trifluorohepta-1,3,6-triene.

Molecular Properties

Compound Name(3E)-2,3,6-trifluorohepta-1,3,6-triene
PubChem CID126636696
Molecular FormulaC7H7F3
Molecular Weight148.13 g/mol
Exact Mass148.05
IUPAC Name(3E)-2,3,6-trifluorohepta-1,3,6-triene
SMILESC=C(F)C/C=C(/F)C(=C)F
InChIInChI=1S/C7H7F3/c1-5(8)3-4-7(10)6(2)9/h4H,1-3H2/b7-4+
InChIKeyKNFPRMDBRIYQRE-QPJJXVBHSA-N
XLogP3.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.13
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-2,3,6-trifluorohepta-1,3,6-triene?
The IUPAC name of (3E)-2,3,6-trifluorohepta-1,3,6-triene (CID 126636696) is (3E)-2,3,6-trifluorohepta-1,3,6-triene.
What is the SMILES notation for (3E)-2,3,6-trifluorohepta-1,3,6-triene?
The canonical SMILES for (3E)-2,3,6-trifluorohepta-1,3,6-triene is C=C(F)C/C=C(/F)C(=C)F.
What is the InChIKey of (3E)-2,3,6-trifluorohepta-1,3,6-triene?
The InChIKey is KNFPRMDBRIYQRE-QPJJXVBHSA-N. The full InChI is InChI=1S/C7H7F3/c1-5(8)3-4-7(10)6(2)9/h4H,1-3H2/b7-4+.
What are the key properties of (3E)-2,3,6-trifluorohepta-1,3,6-triene?
(3E)-2,3,6-trifluorohepta-1,3,6-triene has a molecular weight of 148.13 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2,3,6-trifluorohepta-1,3,6-triene is sourced from PubChem (CID 126636696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).