1-[2,4-bis(difluoromethyl)phenyl]-2-chloropropan-1-one

C11H9ClF4O — CID 166640747

IUPAC1-[2,4-bis(difluoromethyl)phenyl]-2-chloropropan-1-one
SMILESCC(Cl)C(=O)c1ccc(C(F)F)cc1C(F)F
InChIInChI=1S/C11H9ClF4O/c1-5(12)9(17)7-3-2-6(10(13)14)4-8(7)11(15)16/h2-5,10-11H,1H3
InChIKeyWKPXNZNEBDMQAQ-UHFFFAOYSA-N
MW268.64 g/mol
LogP4.37
Rot. Bonds4

About 1-[2,4-bis(difluoromethyl)phenyl]-2-chloropropan-1-one

1-[2,4-bis(difluoromethyl)phenyl]-2-chloropropan-1-one (PubChem CID 166640747) has the molecular formula C11H9ClF4O and a molecular weight of 268.64 g/mol. Its IUPAC name is 1-[2,4-bis(difluoromethyl)phenyl]-2-chloropropan-1-one.

Molecular Properties

Compound Name1-[2,4-bis(difluoromethyl)phenyl]-2-chloropropan-1-one
PubChem CID166640747
Molecular FormulaC11H9ClF4O
Molecular Weight268.64 g/mol
Exact Mass268.03
IUPAC Name1-[2,4-bis(difluoromethyl)phenyl]-2-chloropropan-1-one
SMILESCC(Cl)C(=O)c1ccc(C(F)F)cc1C(F)F
InChIInChI=1S/C11H9ClF4O/c1-5(12)9(17)7-3-2-6(10(13)14)4-8(7)11(15)16/h2-5,10-11H,1H3
InChIKeyWKPXNZNEBDMQAQ-UHFFFAOYSA-N
XLogP4.37
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 ≤ 54.37
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-[2,5-bis(difluoromethyl)phenyl]-2-chloropropan-1-one
CID 166640748
2-chloro-1-[2-(difluoromethyl)-4-methylphenyl]propan-1-one
CID 131415282
2-chloro-1-[3-(difluoromethyl)-2-methylphenyl]propan-1-one
CID 131415290
2,2-dichloro-1-[2,4-di(propan-2-yl)phenyl]ethanone
CID 22770095
2-[4-(2-chloropropanoyl)-3-fluorophenyl]-2-hydroxyacetic acid
CID 134657139
2-chloro-1-[2-(difluoromethoxy)-4-hydroxyphenyl]propan-1-one
CID 134619501
ethyl 2-(1-chloro-2-oxopropyl)-4-(difluoromethyl)benzoate
CID 134644454
1-chloro-1-[5-(difluoromethyl)-2-sulfanylphenyl]propan-2-one
CID 166640553
2-chloro-1-[2-(difluoromethyl)-3-methoxyphenyl]propan-1-one
CID 134619518
1-[2,4-di(propan-2-yl)phenyl]-2-methylpropan-1-one
CID 43160225
2-chloro-1-(2-chloro-5-fluorophenyl)propan-1-one
CID 118804223
2-chloro-1-[4-fluoro-2-(trifluoromethyl)phenyl]propan-1-one
CID 134619728

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-bis(difluoromethyl)phenyl]-2-chloropropan-1-one?
The IUPAC name of 1-[2,4-bis(difluoromethyl)phenyl]-2-chloropropan-1-one (CID 166640747) is 1-[2,4-bis(difluoromethyl)phenyl]-2-chloropropan-1-one.
What is the SMILES notation for 1-[2,4-bis(difluoromethyl)phenyl]-2-chloropropan-1-one?
The canonical SMILES for 1-[2,4-bis(difluoromethyl)phenyl]-2-chloropropan-1-one is CC(Cl)C(=O)c1ccc(C(F)F)cc1C(F)F.
What is the InChIKey of 1-[2,4-bis(difluoromethyl)phenyl]-2-chloropropan-1-one?
The InChIKey is WKPXNZNEBDMQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF4O/c1-5(12)9(17)7-3-2-6(10(13)14)4-8(7)11(15)16/h2-5,10-11H,1H3.
What are the key properties of 1-[2,4-bis(difluoromethyl)phenyl]-2-chloropropan-1-one?
1-[2,4-bis(difluoromethyl)phenyl]-2-chloropropan-1-one has a molecular weight of 268.64 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-bis(difluoromethyl)phenyl]-2-chloropropan-1-one is sourced from PubChem (CID 166640747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).