2-chloro-1-(3,4-difluorophenyl)ethanone

C8H5ClF2O — CID 2392321

IUPAC2-chloro-1-(3,4-difluorophenyl)ethanone
SMILESO=C(CCl)c1ccc(F)c(F)c1
InChIInChI=1S/C8H5ClF2O/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3H,4H2
InChIKeyVMEDAWUIKFAFJQ-UHFFFAOYSA-N
MW190.58 g/mol
LogP2.39
Rot. Bonds2

About 2-chloro-1-(3,4-difluorophenyl)ethanone

2-chloro-1-(3,4-difluorophenyl)ethanone (PubChem CID 2392321) has the molecular formula C8H5ClF2O and a molecular weight of 190.58 g/mol. Its IUPAC name is 2-chloro-1-(3,4-difluorophenyl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(3,4-difluorophenyl)ethanone
PubChem CID2392321
Molecular FormulaC8H5ClF2O
Molecular Weight190.58 g/mol
Exact Mass190.00
IUPAC Name2-chloro-1-(3,4-difluorophenyl)ethanone
SMILESO=C(CCl)c1ccc(F)c(F)c1
InChIInChI=1S/C8H5ClF2O/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3H,4H2
InChIKeyVMEDAWUIKFAFJQ-UHFFFAOYSA-N
XLogP2.39
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 ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(3,4-difluorophenyl)ethanone?
The IUPAC name of 2-chloro-1-(3,4-difluorophenyl)ethanone (CID 2392321) is 2-chloro-1-(3,4-difluorophenyl)ethanone.
What is the SMILES notation for 2-chloro-1-(3,4-difluorophenyl)ethanone?
The canonical SMILES for 2-chloro-1-(3,4-difluorophenyl)ethanone is O=C(CCl)c1ccc(F)c(F)c1.
What is the InChIKey of 2-chloro-1-(3,4-difluorophenyl)ethanone?
The InChIKey is VMEDAWUIKFAFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF2O/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3H,4H2.
What are the key properties of 2-chloro-1-(3,4-difluorophenyl)ethanone?
2-chloro-1-(3,4-difluorophenyl)ethanone has a molecular weight of 190.58 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(3,4-difluorophenyl)ethanone is sourced from PubChem (CID 2392321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).