6-chloro-6,6-difluorohexa-1,2,4-triene

C6H5ClF2 — CID 174894015

IUPAC6-chloro-6,6-difluorohexa-1,2,4-triene
SMILESC=C=CC=CC(F)(F)Cl
InChIInChI=1S/C6H5ClF2/c1-2-3-4-5-6(7,8)9/h3-5H,1H2
InChIKeyRYKADCXSAPYFEQ-UHFFFAOYSA-N
MW150.55 g/mol
LogP2.72
Rot. Bonds2

About 6-chloro-6,6-difluorohexa-1,2,4-triene

6-chloro-6,6-difluorohexa-1,2,4-triene (PubChem CID 174894015) has the molecular formula C6H5ClF2 and a molecular weight of 150.55 g/mol. Its IUPAC name is 6-chloro-6,6-difluorohexa-1,2,4-triene.

Molecular Properties

Compound Name6-chloro-6,6-difluorohexa-1,2,4-triene
PubChem CID174894015
Molecular FormulaC6H5ClF2
Molecular Weight150.55 g/mol
Exact Mass150.00
IUPAC Name6-chloro-6,6-difluorohexa-1,2,4-triene
SMILESC=C=CC=CC(F)(F)Cl
InChIInChI=1S/C6H5ClF2/c1-2-3-4-5-6(7,8)9/h3-5H,1H2
InChIKeyRYKADCXSAPYFEQ-UHFFFAOYSA-N
XLogP2.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.55
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-6,6-difluorohexa-1,2,4-triene?
The IUPAC name of 6-chloro-6,6-difluorohexa-1,2,4-triene (CID 174894015) is 6-chloro-6,6-difluorohexa-1,2,4-triene.
What is the SMILES notation for 6-chloro-6,6-difluorohexa-1,2,4-triene?
The canonical SMILES for 6-chloro-6,6-difluorohexa-1,2,4-triene is C=C=CC=CC(F)(F)Cl.
What is the InChIKey of 6-chloro-6,6-difluorohexa-1,2,4-triene?
The InChIKey is RYKADCXSAPYFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClF2/c1-2-3-4-5-6(7,8)9/h3-5H,1H2.
What are the key properties of 6-chloro-6,6-difluorohexa-1,2,4-triene?
6-chloro-6,6-difluorohexa-1,2,4-triene has a molecular weight of 150.55 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-6,6-difluorohexa-1,2,4-triene is sourced from PubChem (CID 174894015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).