1-bromo-1-[2-(difluoromethoxy)-4-nitrophenyl]propan-2-one

C10H8BrF2NO4 — CID 134615676

IUPAC1-bromo-1-[2-(difluoromethoxy)-4-nitrophenyl]propan-2-one
SMILESCC(=O)C(Br)c1ccc([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C10H8BrF2NO4/c1-5(15)9(11)7-3-2-6(14(16)17)4-8(7)18-10(12)13/h2-4,9-10H,1H3
InChIKeyHVSOMKAOHXXYTB-UHFFFAOYSA-N
MW324.08 g/mol
LogP3.22
Rot. Bonds5

About 1-bromo-1-[2-(difluoromethoxy)-4-nitrophenyl]propan-2-one

1-bromo-1-[2-(difluoromethoxy)-4-nitrophenyl]propan-2-one (PubChem CID 134615676) has the molecular formula C10H8BrF2NO4 and a molecular weight of 324.08 g/mol. Its IUPAC name is 1-bromo-1-[2-(difluoromethoxy)-4-nitrophenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-1-[2-(difluoromethoxy)-4-nitrophenyl]propan-2-one
PubChem CID134615676
Molecular FormulaC10H8BrF2NO4
Molecular Weight324.08 g/mol
Exact Mass322.96
IUPAC Name1-bromo-1-[2-(difluoromethoxy)-4-nitrophenyl]propan-2-one
SMILESCC(=O)C(Br)c1ccc([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C10H8BrF2NO4/c1-5(15)9(11)7-3-2-6(14(16)17)4-8(7)18-10(12)13/h2-4,9-10H,1H3
InChIKeyHVSOMKAOHXXYTB-UHFFFAOYSA-N
XLogP3.22
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.08
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-amino-2-(difluoromethoxy)phenyl]-1-bromopropan-2-one
CID 131290072
1-bromo-1-(2-iodo-4-nitrophenyl)propan-2-one
CID 131279922
2-(1-bromo-2-oxopropyl)-5-nitrobenzoic acid
CID 170837330
1-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propan-2-one
CID 134615669
2-(difluoromethoxy)-4-nitrophenol
CID 118799292
1-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 134615671
N-[2-[2-(difluoromethoxy)-4-nitroanilino]ethyl]acetamide
CID 133467157
3-(2-bromo-5-nitrophenoxy)butan-2-one
CID 103011057
2-(1-bromo-2-oxopropyl)-5-(difluoromethoxy)benzaldehyde
CID 170837191
2-(difluoromethoxy)-4-nitro-1-(trifluoromethoxy)benzene
CID 46311619
1-[2-amino-6-(difluoromethoxy)-4-nitrophenyl]ethanone
CID 171034000
1-[4-amino-3-(difluoromethoxy)phenyl]-1-bromopropan-2-one
CID 118815484

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-[2-(difluoromethoxy)-4-nitrophenyl]propan-2-one?
The IUPAC name of 1-bromo-1-[2-(difluoromethoxy)-4-nitrophenyl]propan-2-one (CID 134615676) is 1-bromo-1-[2-(difluoromethoxy)-4-nitrophenyl]propan-2-one.
What is the SMILES notation for 1-bromo-1-[2-(difluoromethoxy)-4-nitrophenyl]propan-2-one?
The canonical SMILES for 1-bromo-1-[2-(difluoromethoxy)-4-nitrophenyl]propan-2-one is CC(=O)C(Br)c1ccc([N+](=O)[O-])cc1OC(F)F.
What is the InChIKey of 1-bromo-1-[2-(difluoromethoxy)-4-nitrophenyl]propan-2-one?
The InChIKey is HVSOMKAOHXXYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF2NO4/c1-5(15)9(11)7-3-2-6(14(16)17)4-8(7)18-10(12)13/h2-4,9-10H,1H3.
What are the key properties of 1-bromo-1-[2-(difluoromethoxy)-4-nitrophenyl]propan-2-one?
1-bromo-1-[2-(difluoromethoxy)-4-nitrophenyl]propan-2-one has a molecular weight of 324.08 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-[2-(difluoromethoxy)-4-nitrophenyl]propan-2-one is sourced from PubChem (CID 134615676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).