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

C10H8BrClF2O — CID 134616532

IUPAC1-bromo-3-[3-chloro-4-(difluoromethyl)phenyl]propan-2-one
SMILESO=C(CBr)Cc1ccc(C(F)F)c(Cl)c1
InChIInChI=1S/C10H8BrClF2O/c11-5-7(15)3-6-1-2-8(10(13)14)9(12)4-6/h1-2,4,10H,3,5H2
InChIKeyIFNCYFWZEZQSKU-UHFFFAOYSA-N
MW297.53 g/mol
LogP3.78
Rot. Bonds4

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

1-bromo-3-[3-chloro-4-(difluoromethyl)phenyl]propan-2-one (PubChem CID 134616532) has the molecular formula C10H8BrClF2O and a molecular weight of 297.53 g/mol. Its IUPAC name is 1-bromo-3-[3-chloro-4-(difluoromethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-3-[3-chloro-4-(difluoromethyl)phenyl]propan-2-one
PubChem CID134616532
Molecular FormulaC10H8BrClF2O
Molecular Weight297.53 g/mol
Exact Mass295.94
IUPAC Name1-bromo-3-[3-chloro-4-(difluoromethyl)phenyl]propan-2-one
SMILESO=C(CBr)Cc1ccc(C(F)F)c(Cl)c1
InChIInChI=1S/C10H8BrClF2O/c11-5-7(15)3-6-1-2-8(10(13)14)9(12)4-6/h1-2,4,10H,3,5H2
InChIKeyIFNCYFWZEZQSKU-UHFFFAOYSA-N
XLogP3.78
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 ≤ 53.78
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-bromo-3-[4-(difluoromethyl)-3-methylphenyl]propan-2-one
CID 134616711
1-bromo-3-(3-chloro-4-fluorophenyl)propan-2-one
CID 131189515
1-bromo-3-(3-chloro-4-sulfanylphenyl)propan-2-one
CID 130926112
1-bromo-3-[4-(difluoromethoxy)-3-(difluoromethyl)phenyl]propan-2-one
CID 134624892
1-bromo-3-[3-chloro-4-(fluoromethoxy)phenyl]propan-2-one
CID 134616533
2-[5-(3-bromo-2-oxopropyl)-2-chlorophenyl]-2-hydroxyacetic acid
CID 134656010
1-bromo-3-(4-chloro-3-iodophenyl)propan-2-one
CID 131054560
1-bromo-3-[3-(difluoromethyl)phenyl]propan-2-one
CID 134616468
1-bromo-3-[2-(difluoromethyl)-5-fluorophenyl]propan-2-one
CID 134616133
1-bromo-3-[4-(chloromethyl)-3-(difluoromethoxy)phenyl]propan-2-one
CID 134624879
2-chloro-1-(difluoromethyl)-4-propylbenzene
CID 139607010
1-[2,6-bis(difluoromethyl)phenyl]-3-bromopropan-2-one
CID 166641247

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[3-chloro-4-(difluoromethyl)phenyl]propan-2-one?
The IUPAC name of 1-bromo-3-[3-chloro-4-(difluoromethyl)phenyl]propan-2-one (CID 134616532) is 1-bromo-3-[3-chloro-4-(difluoromethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-bromo-3-[3-chloro-4-(difluoromethyl)phenyl]propan-2-one?
The canonical SMILES for 1-bromo-3-[3-chloro-4-(difluoromethyl)phenyl]propan-2-one is O=C(CBr)Cc1ccc(C(F)F)c(Cl)c1.
What is the InChIKey of 1-bromo-3-[3-chloro-4-(difluoromethyl)phenyl]propan-2-one?
The InChIKey is IFNCYFWZEZQSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClF2O/c11-5-7(15)3-6-1-2-8(10(13)14)9(12)4-6/h1-2,4,10H,3,5H2.
What are the key properties of 1-bromo-3-[3-chloro-4-(difluoromethyl)phenyl]propan-2-one?
1-bromo-3-[3-chloro-4-(difluoromethyl)phenyl]propan-2-one has a molecular weight of 297.53 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[3-chloro-4-(difluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 134616532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).