1-[2,3-bis(difluoromethyl)phenyl]-1-chloropropan-2-one

C11H9ClF4O — CID 166640473

IUPAC1-[2,3-bis(difluoromethyl)phenyl]-1-chloropropan-2-one
SMILESCC(=O)C(Cl)c1cccc(C(F)F)c1C(F)F
InChIInChI=1S/C11H9ClF4O/c1-5(17)9(12)6-3-2-4-7(10(13)14)8(6)11(15)16/h2-4,9-11H,1H3
InChIKeySCULPEIRNZWGOP-UHFFFAOYSA-N
MW268.64 g/mol
LogP4.43
Rot. Bonds4

About 1-[2,3-bis(difluoromethyl)phenyl]-1-chloropropan-2-one

1-[2,3-bis(difluoromethyl)phenyl]-1-chloropropan-2-one (PubChem CID 166640473) has the molecular formula C11H9ClF4O and a molecular weight of 268.64 g/mol. Its IUPAC name is 1-[2,3-bis(difluoromethyl)phenyl]-1-chloropropan-2-one.

Molecular Properties

Compound Name1-[2,3-bis(difluoromethyl)phenyl]-1-chloropropan-2-one
PubChem CID166640473
Molecular FormulaC11H9ClF4O
Molecular Weight268.64 g/mol
Exact Mass268.03
IUPAC Name1-[2,3-bis(difluoromethyl)phenyl]-1-chloropropan-2-one
SMILESCC(=O)C(Cl)c1cccc(C(F)F)c1C(F)F
InChIInChI=1S/C11H9ClF4O/c1-5(17)9(12)6-3-2-4-7(10(13)14)8(6)11(15)16/h2-4,9-11H,1H3
InChIKeySCULPEIRNZWGOP-UHFFFAOYSA-N
XLogP4.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.64
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-1-(2-fluoro-3-methylphenyl)propan-2-one
CID 131010218
1-[2,3-bis(sulfanyl)phenyl]-1-chloropropan-2-one
CID 130936777
1-chloro-1-[2-hydroxy-3-(hydroxymethyl)phenyl]propan-2-one
CID 130925789
1-[2-bromo-3-(difluoromethoxy)phenyl]-1-chloropropan-2-one
CID 131314451
1-bromo-1-[2-(difluoromethyl)-6-iodophenyl]propan-2-one
CID 131491282
1-(2-amino-3-methylphenyl)-1-chloropropan-2-one
CID 130785658
1-chloro-1-(2,6-dimethylphenyl)propan-2-one
CID 130894296
1-[3-bromo-2-(trifluoromethyl)phenyl]-1-chloropropan-2-one
CID 118854849
2-[2-(1-chloro-2-oxopropyl)phenyl]acetic acid
CID 131474693
2-(1-chloro-2-oxopropyl)-6-(difluoromethoxy)benzaldehyde
CID 170837646
1-chloro-1-(3-ethoxy-2-fluorophenyl)propan-2-one
CID 131595691
2-[3-(1-chloro-2-oxopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid
CID 135740852

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-bis(difluoromethyl)phenyl]-1-chloropropan-2-one?
The IUPAC name of 1-[2,3-bis(difluoromethyl)phenyl]-1-chloropropan-2-one (CID 166640473) is 1-[2,3-bis(difluoromethyl)phenyl]-1-chloropropan-2-one.
What is the SMILES notation for 1-[2,3-bis(difluoromethyl)phenyl]-1-chloropropan-2-one?
The canonical SMILES for 1-[2,3-bis(difluoromethyl)phenyl]-1-chloropropan-2-one is CC(=O)C(Cl)c1cccc(C(F)F)c1C(F)F.
What is the InChIKey of 1-[2,3-bis(difluoromethyl)phenyl]-1-chloropropan-2-one?
The InChIKey is SCULPEIRNZWGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF4O/c1-5(17)9(12)6-3-2-4-7(10(13)14)8(6)11(15)16/h2-4,9-11H,1H3.
What are the key properties of 1-[2,3-bis(difluoromethyl)phenyl]-1-chloropropan-2-one?
1-[2,3-bis(difluoromethyl)phenyl]-1-chloropropan-2-one has a molecular weight of 268.64 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-bis(difluoromethyl)phenyl]-1-chloropropan-2-one is sourced from PubChem (CID 166640473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).