3-(difluoromethyl)benzoyl chloride

C8H5ClF2O — CID 58552883

IUPAC3-(difluoromethyl)benzoyl chloride
SMILESO=C(Cl)c1cccc(C(F)F)c1
InChIInChI=1S/C8H5ClF2O/c9-7(12)5-2-1-3-6(4-5)8(10)11/h1-4,8H
InChIKeyWUQBGFITJVSBAT-UHFFFAOYSA-N
MW190.58 g/mol
LogP3.00
Rot. Bonds2

About 3-(difluoromethyl)benzoyl chloride

3-(difluoromethyl)benzoyl chloride (PubChem CID 58552883) has the molecular formula C8H5ClF2O and a molecular weight of 190.58 g/mol. Its IUPAC name is 3-(difluoromethyl)benzoyl chloride.

Molecular Properties

Compound Name3-(difluoromethyl)benzoyl chloride
PubChem CID58552883
Molecular FormulaC8H5ClF2O
Molecular Weight190.58 g/mol
Exact Mass190.00
IUPAC Name3-(difluoromethyl)benzoyl chloride
SMILESO=C(Cl)c1cccc(C(F)F)c1
InChIInChI=1S/C8H5ClF2O/c9-7(12)5-2-1-3-6(4-5)8(10)11/h1-4,8H
InChIKeyWUQBGFITJVSBAT-UHFFFAOYSA-N
XLogP3.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.58
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1E)-3-(difluoromethyl)-N-hydroxybenzenecarboximidoyl chloride
CID 106892111
1-[3-(difluoromethyl)phenyl]propan-1-one
CID 118813274
4-[3-(difluoromethyl)phenyl]-2,3-dimethyl-4-oxobutanoic acid
CID 113329072
(3-carbonochloridoylbenzoyl)chloranium
CID 148573269
3-azabicyclo[3.1.0]hexan-3-yl-[3-(difluoromethyl)phenyl]methanone
CID 168961119
methyl 2-(difluoromethyl)benzoate;methyl 3-(difluoromethyl)benzoate
CID 157291936
3-[3-(3-carbonochloridoylphenyl)phenyl]benzoyl chloride
CID 12023926
4-[3-(difluoromethyl)phenyl]-4-oxobutanenitrile
CID 115527588
2-chloro-1-(3-propan-2-ylphenyl)propan-1-one
CID 131009235
[3-(difluoromethyl)phenyl]-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171947702
(3-carbonochloridoylphenyl)azanium
CID 143753008
2-[3-(difluoromethyl)phenyl]propanoic acid
CID 84669259

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)benzoyl chloride?
The IUPAC name of 3-(difluoromethyl)benzoyl chloride (CID 58552883) is 3-(difluoromethyl)benzoyl chloride.
What is the SMILES notation for 3-(difluoromethyl)benzoyl chloride?
The canonical SMILES for 3-(difluoromethyl)benzoyl chloride is O=C(Cl)c1cccc(C(F)F)c1.
What is the InChIKey of 3-(difluoromethyl)benzoyl chloride?
The InChIKey is WUQBGFITJVSBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF2O/c9-7(12)5-2-1-3-6(4-5)8(10)11/h1-4,8H.
What are the key properties of 3-(difluoromethyl)benzoyl chloride?
3-(difluoromethyl)benzoyl chloride has a molecular weight of 190.58 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)benzoyl chloride is sourced from PubChem (CID 58552883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).