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

C10H9BrF2O — CID 134616468

IUPAC1-bromo-3-[3-(difluoromethyl)phenyl]propan-2-one
SMILESO=C(CBr)Cc1cccc(C(F)F)c1
InChIInChI=1S/C10H9BrF2O/c11-6-9(14)5-7-2-1-3-8(4-7)10(12)13/h1-4,10H,5-6H2
InChIKeyRPTVAOYWYRWKPB-UHFFFAOYSA-N
MW263.08 g/mol
LogP3.13
Rot. Bonds4

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

1-bromo-3-[3-(difluoromethyl)phenyl]propan-2-one (PubChem CID 134616468) has the molecular formula C10H9BrF2O and a molecular weight of 263.08 g/mol. Its IUPAC name is 1-bromo-3-[3-(difluoromethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-3-[3-(difluoromethyl)phenyl]propan-2-one
PubChem CID134616468
Molecular FormulaC10H9BrF2O
Molecular Weight263.08 g/mol
Exact Mass261.98
IUPAC Name1-bromo-3-[3-(difluoromethyl)phenyl]propan-2-one
SMILESO=C(CBr)Cc1cccc(C(F)F)c1
InChIInChI=1S/C10H9BrF2O/c11-6-9(14)5-7-2-1-3-8(4-7)10(12)13/h1-4,10H,5-6H2
InChIKeyRPTVAOYWYRWKPB-UHFFFAOYSA-N
XLogP3.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.08
LogP ≤ 53.13
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-[3-(difluoromethyl)phenyl]propan-2-one;fluoromethane
CID 142914280
1-bromo-3-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]propan-2-one
CID 134616458
1-bromo-3-[3-(difluoromethyl)-5-methoxyphenyl]propan-2-one
CID 134616465
1-[3-(1-fluoroethyl)phenyl]propan-2-one
CID 84657401
1-bromo-3-[3-chloro-4-(difluoromethyl)phenyl]propan-2-one
CID 134616532
1-bromo-3-[2-(chloromethyl)-4-(difluoromethyl)phenyl]propan-2-one
CID 131584651
1-bromo-3-[4-(difluoromethyl)-3-methylphenyl]propan-2-one
CID 134616711
1-bromo-3-[4-(difluoromethoxy)-3-(difluoromethyl)phenyl]propan-2-one
CID 134624892
1-[2,6-bis(difluoromethyl)phenyl]-3-bromopropan-2-one
CID 166641247
1-bromo-3-[5-(difluoromethyl)-2-methoxyphenyl]propan-2-one
CID 134616858
1-(chloromethyl)-3-(difluoromethyl)benzene
CID 83854596
1-[3-(difluoromethyl)phenyl]propan-2-ol
CID 117280458

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[3-(difluoromethyl)phenyl]propan-2-one?
The IUPAC name of 1-bromo-3-[3-(difluoromethyl)phenyl]propan-2-one (CID 134616468) is 1-bromo-3-[3-(difluoromethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-bromo-3-[3-(difluoromethyl)phenyl]propan-2-one?
The canonical SMILES for 1-bromo-3-[3-(difluoromethyl)phenyl]propan-2-one is O=C(CBr)Cc1cccc(C(F)F)c1.
What is the InChIKey of 1-bromo-3-[3-(difluoromethyl)phenyl]propan-2-one?
The InChIKey is RPTVAOYWYRWKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF2O/c11-6-9(14)5-7-2-1-3-8(4-7)10(12)13/h1-4,10H,5-6H2.
What are the key properties of 1-bromo-3-[3-(difluoromethyl)phenyl]propan-2-one?
1-bromo-3-[3-(difluoromethyl)phenyl]propan-2-one has a molecular weight of 263.08 g/mol, XLogP of 3.13, 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-(difluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 134616468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).