2,7-difluorocyclohepta-1,3,6-triene-1-carbonyl chloride

C8H5ClF2O — CID 143055002

IUPAC2,7-difluorocyclohepta-1,3,6-triene-1-carbonyl chloride
SMILESO=C(Cl)C1=C(F)C=CCC=C1F
InChIInChI=1S/C8H5ClF2O/c9-8(12)7-5(10)3-1-2-4-6(7)11/h1,3-4H,2H2
InChIKeyDARFZCMIPHOSBJ-UHFFFAOYSA-N
MW190.58 g/mol
LogP2.79
Rot. Bonds1

About 2,7-difluorocyclohepta-1,3,6-triene-1-carbonyl chloride

2,7-difluorocyclohepta-1,3,6-triene-1-carbonyl chloride (PubChem CID 143055002) has the molecular formula C8H5ClF2O and a molecular weight of 190.58 g/mol. Its IUPAC name is 2,7-difluorocyclohepta-1,3,6-triene-1-carbonyl chloride.

Molecular Properties

Compound Name2,7-difluorocyclohepta-1,3,6-triene-1-carbonyl chloride
PubChem CID143055002
Molecular FormulaC8H5ClF2O
Molecular Weight190.58 g/mol
Exact Mass190.00
IUPAC Name2,7-difluorocyclohepta-1,3,6-triene-1-carbonyl chloride
SMILESO=C(Cl)C1=C(F)C=CCC=C1F
InChIInChI=1S/C8H5ClF2O/c9-8(12)7-5(10)3-1-2-4-6(7)11/h1,3-4H,2H2
InChIKeyDARFZCMIPHOSBJ-UHFFFAOYSA-N
XLogP2.79
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 ≤ 52.79
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 2,7-difluorocyclohepta-1,3,6-triene-1-carbonyl chloride?
The IUPAC name of 2,7-difluorocyclohepta-1,3,6-triene-1-carbonyl chloride (CID 143055002) is 2,7-difluorocyclohepta-1,3,6-triene-1-carbonyl chloride.
What is the SMILES notation for 2,7-difluorocyclohepta-1,3,6-triene-1-carbonyl chloride?
The canonical SMILES for 2,7-difluorocyclohepta-1,3,6-triene-1-carbonyl chloride is O=C(Cl)C1=C(F)C=CCC=C1F.
What is the InChIKey of 2,7-difluorocyclohepta-1,3,6-triene-1-carbonyl chloride?
The InChIKey is DARFZCMIPHOSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF2O/c9-8(12)7-5(10)3-1-2-4-6(7)11/h1,3-4H,2H2.
What are the key properties of 2,7-difluorocyclohepta-1,3,6-triene-1-carbonyl chloride?
2,7-difluorocyclohepta-1,3,6-triene-1-carbonyl chloride has a molecular weight of 190.58 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-difluorocyclohepta-1,3,6-triene-1-carbonyl chloride is sourced from PubChem (CID 143055002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).