1,1,4-trifluorohexa-1,5-diene

C6H7F3 — CID 87427925

IUPAC1,1,4-trifluorohexa-1,5-diene
SMILESC=CC(F)CC=C(F)F
InChIInChI=1S/C6H7F3/c1-2-5(7)3-4-6(8)9/h2,4-5H,1,3H2
InChIKeyPLXQZYBFFCEVQQ-UHFFFAOYSA-N
MW136.12 g/mol
LogP2.68
Rot. Bonds3

About 1,1,4-trifluorohexa-1,5-diene

1,1,4-trifluorohexa-1,5-diene (PubChem CID 87427925) has the molecular formula C6H7F3 and a molecular weight of 136.12 g/mol. Its IUPAC name is 1,1,4-trifluorohexa-1,5-diene.

Molecular Properties

Compound Name1,1,4-trifluorohexa-1,5-diene
PubChem CID87427925
Molecular FormulaC6H7F3
Molecular Weight136.12 g/mol
Exact Mass136.05
IUPAC Name1,1,4-trifluorohexa-1,5-diene
SMILESC=CC(F)CC=C(F)F
InChIInChI=1S/C6H7F3/c1-2-5(7)3-4-6(8)9/h2,4-5H,1,3H2
InChIKeyPLXQZYBFFCEVQQ-UHFFFAOYSA-N
XLogP2.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.12
LogP ≤ 52.68
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 1,1,4-trifluorohexa-1,5-diene?
The IUPAC name of 1,1,4-trifluorohexa-1,5-diene (CID 87427925) is 1,1,4-trifluorohexa-1,5-diene.
What is the SMILES notation for 1,1,4-trifluorohexa-1,5-diene?
The canonical SMILES for 1,1,4-trifluorohexa-1,5-diene is C=CC(F)CC=C(F)F.
What is the InChIKey of 1,1,4-trifluorohexa-1,5-diene?
The InChIKey is PLXQZYBFFCEVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3/c1-2-5(7)3-4-6(8)9/h2,4-5H,1,3H2.
What are the key properties of 1,1,4-trifluorohexa-1,5-diene?
1,1,4-trifluorohexa-1,5-diene has a molecular weight of 136.12 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4-trifluorohexa-1,5-diene is sourced from PubChem (CID 87427925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).