1-[2-bromo-4-(difluoromethyl)phenyl]-3-chloropropan-1-one

C10H8BrClF2O — CID 119016324

IUPAC1-[2-bromo-4-(difluoromethyl)phenyl]-3-chloropropan-1-one
SMILESO=C(CCCl)c1ccc(C(F)F)cc1Br
InChIInChI=1S/C10H8BrClF2O/c11-8-5-6(10(13)14)1-2-7(8)9(15)3-4-12/h1-2,5,10H,3-4H2
InChIKeyBGSUKWMZWSWBHS-UHFFFAOYSA-N
MW297.53 g/mol
LogP4.20
Rot. Bonds4

About 1-[2-bromo-4-(difluoromethyl)phenyl]-3-chloropropan-1-one

1-[2-bromo-4-(difluoromethyl)phenyl]-3-chloropropan-1-one (PubChem CID 119016324) has the molecular formula C10H8BrClF2O and a molecular weight of 297.53 g/mol. Its IUPAC name is 1-[2-bromo-4-(difluoromethyl)phenyl]-3-chloropropan-1-one.

Molecular Properties

Compound Name1-[2-bromo-4-(difluoromethyl)phenyl]-3-chloropropan-1-one
PubChem CID119016324
Molecular FormulaC10H8BrClF2O
Molecular Weight297.53 g/mol
Exact Mass295.94
IUPAC Name1-[2-bromo-4-(difluoromethyl)phenyl]-3-chloropropan-1-one
SMILESO=C(CCCl)c1ccc(C(F)F)cc1Br
InChIInChI=1S/C10H8BrClF2O/c11-8-5-6(10(13)14)1-2-7(8)9(15)3-4-12/h1-2,5,10H,3-4H2
InChIKeyBGSUKWMZWSWBHS-UHFFFAOYSA-N
XLogP4.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.53
LogP ≤ 54.20
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-[5-bromo-2-(difluoromethyl)phenyl]-3-chloropropan-1-one
CID 134629389
1-(2-bromo-4-ethylphenyl)-3-chloropropan-1-one
CID 118846965
1-[2-bromo-4-(fluoromethoxy)phenyl]-3-chloropropan-1-one
CID 118835774
1-[3,5-bis(difluoromethyl)phenyl]-3-chloropropan-1-one
CID 118813258
1-(2-bromo-5-hydroxyphenyl)-3-chloropropan-1-one
CID 118807508
2-bromo-4-(3-chloropropanoyl)benzoyl chloride
CID 134619224
methyl 2-[3-bromo-4-(3-chloropropanoyl)phenyl]acetate
CID 134634912
2-bromo-5-(difluoromethyl)benzoic acid
CID 84707310
3-bromo-1-[4-(difluoromethyl)-2-nitrophenyl]propan-1-one
CID 134624903
3-chloro-1-[3-(difluoromethyl)-5-hydroxyphenyl]propan-1-one
CID 134626058
1-(4-bromo-2-sulfanylphenyl)-3-chloropropan-1-one
CID 118818951
4-bromo-2-(3-chloropropanoyl)benzoic acid
CID 118800072

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-(difluoromethyl)phenyl]-3-chloropropan-1-one?
The IUPAC name of 1-[2-bromo-4-(difluoromethyl)phenyl]-3-chloropropan-1-one (CID 119016324) is 1-[2-bromo-4-(difluoromethyl)phenyl]-3-chloropropan-1-one.
What is the SMILES notation for 1-[2-bromo-4-(difluoromethyl)phenyl]-3-chloropropan-1-one?
The canonical SMILES for 1-[2-bromo-4-(difluoromethyl)phenyl]-3-chloropropan-1-one is O=C(CCCl)c1ccc(C(F)F)cc1Br.
What is the InChIKey of 1-[2-bromo-4-(difluoromethyl)phenyl]-3-chloropropan-1-one?
The InChIKey is BGSUKWMZWSWBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClF2O/c11-8-5-6(10(13)14)1-2-7(8)9(15)3-4-12/h1-2,5,10H,3-4H2.
What are the key properties of 1-[2-bromo-4-(difluoromethyl)phenyl]-3-chloropropan-1-one?
1-[2-bromo-4-(difluoromethyl)phenyl]-3-chloropropan-1-one has a molecular weight of 297.53 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-(difluoromethyl)phenyl]-3-chloropropan-1-one is sourced from PubChem (CID 119016324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).