2,6-difluorocyclohexa-1,5-diene-1-carbonyl chloride

C7H5ClF2O — CID 45081479

IUPAC2,6-difluorocyclohexa-1,5-diene-1-carbonyl chloride
SMILESO=C(Cl)C1=C(F)CCC=C1F
InChIInChI=1S/C7H5ClF2O/c8-7(11)6-4(9)2-1-3-5(6)10/h2H,1,3H2
InChIKeyZFLMYTLOPRDCQM-UHFFFAOYSA-N
MW178.56 g/mol
LogP2.62
Rot. Bonds1

About 2,6-difluorocyclohexa-1,5-diene-1-carbonyl chloride

2,6-difluorocyclohexa-1,5-diene-1-carbonyl chloride (PubChem CID 45081479) has the molecular formula C7H5ClF2O and a molecular weight of 178.56 g/mol. Its IUPAC name is 2,6-difluorocyclohexa-1,5-diene-1-carbonyl chloride.

Molecular Properties

Compound Name2,6-difluorocyclohexa-1,5-diene-1-carbonyl chloride
PubChem CID45081479
Molecular FormulaC7H5ClF2O
Molecular Weight178.56 g/mol
Exact Mass178.00
IUPAC Name2,6-difluorocyclohexa-1,5-diene-1-carbonyl chloride
SMILESO=C(Cl)C1=C(F)CCC=C1F
InChIInChI=1S/C7H5ClF2O/c8-7(11)6-4(9)2-1-3-5(6)10/h2H,1,3H2
InChIKeyZFLMYTLOPRDCQM-UHFFFAOYSA-N
XLogP2.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.56
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluorocyclohexa-1,5-diene-1-carbonyl chloride?
The IUPAC name of 2,6-difluorocyclohexa-1,5-diene-1-carbonyl chloride (CID 45081479) is 2,6-difluorocyclohexa-1,5-diene-1-carbonyl chloride.
What is the SMILES notation for 2,6-difluorocyclohexa-1,5-diene-1-carbonyl chloride?
The canonical SMILES for 2,6-difluorocyclohexa-1,5-diene-1-carbonyl chloride is O=C(Cl)C1=C(F)CCC=C1F.
What is the InChIKey of 2,6-difluorocyclohexa-1,5-diene-1-carbonyl chloride?
The InChIKey is ZFLMYTLOPRDCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClF2O/c8-7(11)6-4(9)2-1-3-5(6)10/h2H,1,3H2.
What are the key properties of 2,6-difluorocyclohexa-1,5-diene-1-carbonyl chloride?
2,6-difluorocyclohexa-1,5-diene-1-carbonyl chloride has a molecular weight of 178.56 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluorocyclohexa-1,5-diene-1-carbonyl chloride is sourced from PubChem (CID 45081479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).