1-chloro-3-(2,3-difluorophenyl)-1,1-difluoropropan-2-one

C9H5ClF4O — CID 112574814

IUPAC1-chloro-3-(2,3-difluorophenyl)-1,1-difluoropropan-2-one
SMILESO=C(Cc1cccc(F)c1F)C(F)(F)Cl
InChIInChI=1S/C9H5ClF4O/c10-9(13,14)7(15)4-5-2-1-3-6(11)8(5)12/h1-3H,4H2
InChIKeyKESPTLXVYUUSJA-UHFFFAOYSA-N
MW240.58 g/mol
LogP2.91
Rot. Bonds3

About 1-chloro-3-(2,3-difluorophenyl)-1,1-difluoropropan-2-one

1-chloro-3-(2,3-difluorophenyl)-1,1-difluoropropan-2-one (PubChem CID 112574814) has the molecular formula C9H5ClF4O and a molecular weight of 240.58 g/mol. Its IUPAC name is 1-chloro-3-(2,3-difluorophenyl)-1,1-difluoropropan-2-one.

Molecular Properties

Compound Name1-chloro-3-(2,3-difluorophenyl)-1,1-difluoropropan-2-one
PubChem CID112574814
Molecular FormulaC9H5ClF4O
Molecular Weight240.58 g/mol
Exact Mass240.00
IUPAC Name1-chloro-3-(2,3-difluorophenyl)-1,1-difluoropropan-2-one
SMILESO=C(Cc1cccc(F)c1F)C(F)(F)Cl
InChIInChI=1S/C9H5ClF4O/c10-9(13,14)7(15)4-5-2-1-3-6(11)8(5)12/h1-3H,4H2
InChIKeyKESPTLXVYUUSJA-UHFFFAOYSA-N
XLogP2.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.58
LogP ≤ 52.91
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 1-chloro-3-(2,3-difluorophenyl)-1,1-difluoropropan-2-one?
The IUPAC name of 1-chloro-3-(2,3-difluorophenyl)-1,1-difluoropropan-2-one (CID 112574814) is 1-chloro-3-(2,3-difluorophenyl)-1,1-difluoropropan-2-one.
What is the SMILES notation for 1-chloro-3-(2,3-difluorophenyl)-1,1-difluoropropan-2-one?
The canonical SMILES for 1-chloro-3-(2,3-difluorophenyl)-1,1-difluoropropan-2-one is O=C(Cc1cccc(F)c1F)C(F)(F)Cl.
What is the InChIKey of 1-chloro-3-(2,3-difluorophenyl)-1,1-difluoropropan-2-one?
The InChIKey is KESPTLXVYUUSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF4O/c10-9(13,14)7(15)4-5-2-1-3-6(11)8(5)12/h1-3H,4H2.
What are the key properties of 1-chloro-3-(2,3-difluorophenyl)-1,1-difluoropropan-2-one?
1-chloro-3-(2,3-difluorophenyl)-1,1-difluoropropan-2-one has a molecular weight of 240.58 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(2,3-difluorophenyl)-1,1-difluoropropan-2-one is sourced from PubChem (CID 112574814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).