(1E,3E)-3-chloro-1-fluorohexa-1,3,5-triene

C6H6ClF — CID 89136276

IUPAC(1E,3E)-3-chloro-1-fluorohexa-1,3,5-triene
SMILESC=C/C=C(Cl)\C=C\F
InChIInChI=1S/C6H6ClF/c1-2-3-6(7)4-5-8/h2-5H,1H2/b5-4+,6-3+
InChIKeySRKRDVBEXGJWNS-UTTVJGTNSA-N
MW132.56 g/mol
LogP2.78
Rot. Bonds2

About (1E,3E)-3-chloro-1-fluorohexa-1,3,5-triene

(1E,3E)-3-chloro-1-fluorohexa-1,3,5-triene (PubChem CID 89136276) has the molecular formula C6H6ClF and a molecular weight of 132.56 g/mol. Its IUPAC name is (1E,3E)-3-chloro-1-fluorohexa-1,3,5-triene.

Molecular Properties

Compound Name(1E,3E)-3-chloro-1-fluorohexa-1,3,5-triene
PubChem CID89136276
Molecular FormulaC6H6ClF
Molecular Weight132.56 g/mol
Exact Mass132.01
IUPAC Name(1E,3E)-3-chloro-1-fluorohexa-1,3,5-triene
SMILESC=C/C=C(Cl)\C=C\F
InChIInChI=1S/C6H6ClF/c1-2-3-6(7)4-5-8/h2-5H,1H2/b5-4+,6-3+
InChIKeySRKRDVBEXGJWNS-UTTVJGTNSA-N
XLogP2.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.56
LogP ≤ 52.78
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 (1E,3E)-3-chloro-1-fluorohexa-1,3,5-triene?
The IUPAC name of (1E,3E)-3-chloro-1-fluorohexa-1,3,5-triene (CID 89136276) is (1E,3E)-3-chloro-1-fluorohexa-1,3,5-triene.
What is the SMILES notation for (1E,3E)-3-chloro-1-fluorohexa-1,3,5-triene?
The canonical SMILES for (1E,3E)-3-chloro-1-fluorohexa-1,3,5-triene is C=C/C=C(Cl)\C=C\F.
What is the InChIKey of (1E,3E)-3-chloro-1-fluorohexa-1,3,5-triene?
The InChIKey is SRKRDVBEXGJWNS-UTTVJGTNSA-N. The full InChI is InChI=1S/C6H6ClF/c1-2-3-6(7)4-5-8/h2-5H,1H2/b5-4+,6-3+.
What are the key properties of (1E,3E)-3-chloro-1-fluorohexa-1,3,5-triene?
(1E,3E)-3-chloro-1-fluorohexa-1,3,5-triene has a molecular weight of 132.56 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-3-chloro-1-fluorohexa-1,3,5-triene is sourced from PubChem (CID 89136276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).