4-fluorocyclohexa-1,5-diene-1-carbonyl chloride

C7H6ClFO — CID 123543262

IUPAC4-fluorocyclohexa-1,5-diene-1-carbonyl chloride
SMILESO=C(Cl)C1=CCC(F)C=C1
InChIInChI=1S/C7H6ClFO/c8-7(10)5-1-3-6(9)4-2-5/h1-3,6H,4H2
InChIKeyCICMZQXSQPXDQS-UHFFFAOYSA-N
MW160.57 g/mol
LogP1.98
Rot. Bonds1

About 4-fluorocyclohexa-1,5-diene-1-carbonyl chloride

4-fluorocyclohexa-1,5-diene-1-carbonyl chloride (PubChem CID 123543262) has the molecular formula C7H6ClFO and a molecular weight of 160.57 g/mol. Its IUPAC name is 4-fluorocyclohexa-1,5-diene-1-carbonyl chloride.

Molecular Properties

Compound Name4-fluorocyclohexa-1,5-diene-1-carbonyl chloride
PubChem CID123543262
Molecular FormulaC7H6ClFO
Molecular Weight160.57 g/mol
Exact Mass160.01
IUPAC Name4-fluorocyclohexa-1,5-diene-1-carbonyl chloride
SMILESO=C(Cl)C1=CCC(F)C=C1
InChIInChI=1S/C7H6ClFO/c8-7(10)5-1-3-6(9)4-2-5/h1-3,6H,4H2
InChIKeyCICMZQXSQPXDQS-UHFFFAOYSA-N
XLogP1.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.57
LogP ≤ 51.98
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 4-fluorocyclohexa-1,5-diene-1-carbonyl chloride?
The IUPAC name of 4-fluorocyclohexa-1,5-diene-1-carbonyl chloride (CID 123543262) is 4-fluorocyclohexa-1,5-diene-1-carbonyl chloride.
What is the SMILES notation for 4-fluorocyclohexa-1,5-diene-1-carbonyl chloride?
The canonical SMILES for 4-fluorocyclohexa-1,5-diene-1-carbonyl chloride is O=C(Cl)C1=CCC(F)C=C1.
What is the InChIKey of 4-fluorocyclohexa-1,5-diene-1-carbonyl chloride?
The InChIKey is CICMZQXSQPXDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClFO/c8-7(10)5-1-3-6(9)4-2-5/h1-3,6H,4H2.
What are the key properties of 4-fluorocyclohexa-1,5-diene-1-carbonyl chloride?
4-fluorocyclohexa-1,5-diene-1-carbonyl chloride has a molecular weight of 160.57 g/mol, XLogP of 1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluorocyclohexa-1,5-diene-1-carbonyl chloride is sourced from PubChem (CID 123543262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).