1-[3,5-bis(difluoromethyl)phenyl]-3-chloropropan-1-one

C11H9ClF4O — CID 118813258

IUPAC1-[3,5-bis(difluoromethyl)phenyl]-3-chloropropan-1-one
SMILESO=C(CCCl)c1cc(C(F)F)cc(C(F)F)c1
InChIInChI=1S/C11H9ClF4O/c12-2-1-9(17)6-3-7(10(13)14)5-8(4-6)11(15)16/h3-5,10-11H,1-2H2
InChIKeyGIMZGVLHOAECOJ-UHFFFAOYSA-N
MW268.64 g/mol
LogP4.37
Rot. Bonds5

About 1-[3,5-bis(difluoromethyl)phenyl]-3-chloropropan-1-one

1-[3,5-bis(difluoromethyl)phenyl]-3-chloropropan-1-one (PubChem CID 118813258) has the molecular formula C11H9ClF4O and a molecular weight of 268.64 g/mol. Its IUPAC name is 1-[3,5-bis(difluoromethyl)phenyl]-3-chloropropan-1-one.

Molecular Properties

Compound Name1-[3,5-bis(difluoromethyl)phenyl]-3-chloropropan-1-one
PubChem CID118813258
Molecular FormulaC11H9ClF4O
Molecular Weight268.64 g/mol
Exact Mass268.03
IUPAC Name1-[3,5-bis(difluoromethyl)phenyl]-3-chloropropan-1-one
SMILESO=C(CCCl)c1cc(C(F)F)cc(C(F)F)c1
InChIInChI=1S/C11H9ClF4O/c12-2-1-9(17)6-3-7(10(13)14)5-8(4-6)11(15)16/h3-5,10-11H,1-2H2
InChIKeyGIMZGVLHOAECOJ-UHFFFAOYSA-N
XLogP4.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
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

3-chloro-1-[3-(difluoromethyl)-5-hydroxyphenyl]propan-1-one
CID 134626058
3-chloro-1-[3-(difluoromethyl)-5-(trifluoromethoxy)phenyl]propan-1-one
CID 134626055
ethyl 3-(3-chloropropanoyl)-5-(difluoromethyl)benzoate
CID 134641825
2-[3-chloro-5-(3-chloropropanoyl)phenyl]-2-hydroxyacetic acid
CID 134656340
2-[3-(3-chloropropanoyl)-5-sulfanylphenyl]-2-hydroxyacetic acid
CID 134657560
1-[2-bromo-4-(difluoromethyl)phenyl]-3-chloropropan-1-one
CID 119016324
2-[3-(3-chloropropanoyl)-5-ethylphenyl]-2-hydroxyacetic acid
CID 134655933
1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one
CID 118804095
1-(4-bromo-3,5-dimethylphenyl)-3-chloropropan-1-one
CID 14682895
1-[5-bromo-2-(difluoromethyl)phenyl]-3-chloropropan-1-one
CID 134629389
3-chloro-1-(3,4,5-trimethoxyphenyl)propan-1-one
CID 67816267
1-(3-bromo-4-fluorophenyl)-3-chloropropan-1-one
CID 82122677

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(difluoromethyl)phenyl]-3-chloropropan-1-one?
The IUPAC name of 1-[3,5-bis(difluoromethyl)phenyl]-3-chloropropan-1-one (CID 118813258) is 1-[3,5-bis(difluoromethyl)phenyl]-3-chloropropan-1-one.
What is the SMILES notation for 1-[3,5-bis(difluoromethyl)phenyl]-3-chloropropan-1-one?
The canonical SMILES for 1-[3,5-bis(difluoromethyl)phenyl]-3-chloropropan-1-one is O=C(CCCl)c1cc(C(F)F)cc(C(F)F)c1.
What is the InChIKey of 1-[3,5-bis(difluoromethyl)phenyl]-3-chloropropan-1-one?
The InChIKey is GIMZGVLHOAECOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF4O/c12-2-1-9(17)6-3-7(10(13)14)5-8(4-6)11(15)16/h3-5,10-11H,1-2H2.
What are the key properties of 1-[3,5-bis(difluoromethyl)phenyl]-3-chloropropan-1-one?
1-[3,5-bis(difluoromethyl)phenyl]-3-chloropropan-1-one has a molecular weight of 268.64 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(difluoromethyl)phenyl]-3-chloropropan-1-one is sourced from PubChem (CID 118813258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).