4,6-difluorobicyclo[4.1.0]hepta-1,3-diene-7-carbonyl chloride

C8H5ClF2O — CID 87205951

IUPAC4,6-difluorobicyclo[4.1.0]hepta-1,3-diene-7-carbonyl chloride
SMILESO=C(Cl)C1C2=CC=C(F)CC21F
InChIInChI=1S/C8H5ClF2O/c9-7(12)6-5-2-1-4(10)3-8(5,6)11/h1-2,6H,3H2
InChIKeyGJXYYBWSUGFTIB-UHFFFAOYSA-N
MW190.58 g/mol
LogP2.27
Rot. Bonds1

About 4,6-difluorobicyclo[4.1.0]hepta-1,3-diene-7-carbonyl chloride

4,6-difluorobicyclo[4.1.0]hepta-1,3-diene-7-carbonyl chloride (PubChem CID 87205951) has the molecular formula C8H5ClF2O and a molecular weight of 190.58 g/mol. Its IUPAC name is 4,6-difluorobicyclo[4.1.0]hepta-1,3-diene-7-carbonyl chloride.

Molecular Properties

Compound Name4,6-difluorobicyclo[4.1.0]hepta-1,3-diene-7-carbonyl chloride
PubChem CID87205951
Molecular FormulaC8H5ClF2O
Molecular Weight190.58 g/mol
Exact Mass190.00
IUPAC Name4,6-difluorobicyclo[4.1.0]hepta-1,3-diene-7-carbonyl chloride
SMILESO=C(Cl)C1C2=CC=C(F)CC21F
InChIInChI=1S/C8H5ClF2O/c9-7(12)6-5-2-1-4(10)3-8(5,6)11/h1-2,6H,3H2
InChIKeyGJXYYBWSUGFTIB-UHFFFAOYSA-N
XLogP2.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.58
LogP ≤ 52.27
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 4,6-difluorobicyclo[4.1.0]hepta-1,3-diene-7-carbonyl chloride?
The IUPAC name of 4,6-difluorobicyclo[4.1.0]hepta-1,3-diene-7-carbonyl chloride (CID 87205951) is 4,6-difluorobicyclo[4.1.0]hepta-1,3-diene-7-carbonyl chloride.
What is the SMILES notation for 4,6-difluorobicyclo[4.1.0]hepta-1,3-diene-7-carbonyl chloride?
The canonical SMILES for 4,6-difluorobicyclo[4.1.0]hepta-1,3-diene-7-carbonyl chloride is O=C(Cl)C1C2=CC=C(F)CC21F.
What is the InChIKey of 4,6-difluorobicyclo[4.1.0]hepta-1,3-diene-7-carbonyl chloride?
The InChIKey is GJXYYBWSUGFTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF2O/c9-7(12)6-5-2-1-4(10)3-8(5,6)11/h1-2,6H,3H2.
What are the key properties of 4,6-difluorobicyclo[4.1.0]hepta-1,3-diene-7-carbonyl chloride?
4,6-difluorobicyclo[4.1.0]hepta-1,3-diene-7-carbonyl chloride has a molecular weight of 190.58 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluorobicyclo[4.1.0]hepta-1,3-diene-7-carbonyl chloride is sourced from PubChem (CID 87205951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).