4-fluorocyclohexa-1,3-diene-1-carbonyl chloride

C7H6ClFO — CID 123827950

IUPAC4-fluorocyclohexa-1,3-diene-1-carbonyl chloride
SMILESO=C(Cl)C1=CC=C(F)CC1
InChIInChI=1S/C7H6ClFO/c8-7(10)5-1-3-6(9)4-2-5/h1,3H,2,4H2
InChIKeyFSCXJROCJWBTNW-UHFFFAOYSA-N
MW160.58 g/mol
LogP2.33
Rot. Bonds1

About 4-fluorocyclohexa-1,3-diene-1-carbonyl chloride

4-fluorocyclohexa-1,3-diene-1-carbonyl chloride (PubChem CID 123827950) has the molecular formula C7H6ClFO and a molecular weight of 160.58 g/mol. Its IUPAC name is 4-fluorocyclohexa-1,3-diene-1-carbonyl chloride.

Molecular Properties

Compound Name4-fluorocyclohexa-1,3-diene-1-carbonyl chloride
PubChem CID123827950
Molecular FormulaC7H6ClFO
Molecular Weight160.58 g/mol
Exact Mass160.01
IUPAC Name4-fluorocyclohexa-1,3-diene-1-carbonyl chloride
SMILESO=C(Cl)C1=CC=C(F)CC1
InChIInChI=1S/C7H6ClFO/c8-7(10)5-1-3-6(9)4-2-5/h1,3H,2,4H2
InChIKeyFSCXJROCJWBTNW-UHFFFAOYSA-N
XLogP2.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.58
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-fluorocyclohexa-1,3-diene-1-carbonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-fluorocyclohexa-1,3-diene-1-carbonyl chloride?
The IUPAC name of 4-fluorocyclohexa-1,3-diene-1-carbonyl chloride (CID 123827950) is 4-fluorocyclohexa-1,3-diene-1-carbonyl chloride.
What is the SMILES notation for 4-fluorocyclohexa-1,3-diene-1-carbonyl chloride?
The canonical SMILES for 4-fluorocyclohexa-1,3-diene-1-carbonyl chloride is O=C(Cl)C1=CC=C(F)CC1.
What is the InChIKey of 4-fluorocyclohexa-1,3-diene-1-carbonyl chloride?
The InChIKey is FSCXJROCJWBTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClFO/c8-7(10)5-1-3-6(9)4-2-5/h1,3H,2,4H2.
What are the key properties of 4-fluorocyclohexa-1,3-diene-1-carbonyl chloride?
4-fluorocyclohexa-1,3-diene-1-carbonyl chloride has a molecular weight of 160.58 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluorocyclohexa-1,3-diene-1-carbonyl chloride is sourced from PubChem (CID 123827950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).