3-bromo-1-[3-(difluoromethoxy)-2-nitrophenyl]propan-1-one

C10H8BrF2NO4 — CID 134624666

IUPAC3-bromo-1-[3-(difluoromethoxy)-2-nitrophenyl]propan-1-one
SMILESO=C(CCBr)c1cccc(OC(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C10H8BrF2NO4/c11-5-4-7(15)6-2-1-3-8(18-10(12)13)9(6)14(16)17/h1-3,10H,4-5H2
InChIKeyVAXDTJSWVJYGEX-UHFFFAOYSA-N
MW324.08 g/mol
LogP3.16
Rot. Bonds6

About 3-bromo-1-[3-(difluoromethoxy)-2-nitrophenyl]propan-1-one

3-bromo-1-[3-(difluoromethoxy)-2-nitrophenyl]propan-1-one (PubChem CID 134624666) has the molecular formula C10H8BrF2NO4 and a molecular weight of 324.08 g/mol. Its IUPAC name is 3-bromo-1-[3-(difluoromethoxy)-2-nitrophenyl]propan-1-one.

Molecular Properties

Compound Name3-bromo-1-[3-(difluoromethoxy)-2-nitrophenyl]propan-1-one
PubChem CID134624666
Molecular FormulaC10H8BrF2NO4
Molecular Weight324.08 g/mol
Exact Mass322.96
IUPAC Name3-bromo-1-[3-(difluoromethoxy)-2-nitrophenyl]propan-1-one
SMILESO=C(CCBr)c1cccc(OC(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C10H8BrF2NO4/c11-5-4-7(15)6-2-1-3-8(18-10(12)13)9(6)14(16)17/h1-3,10H,4-5H2
InChIKeyVAXDTJSWVJYGEX-UHFFFAOYSA-N
XLogP3.16
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.08
LogP ≤ 53.16
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

3-bromo-1-(3-chloro-2-nitrophenyl)propan-1-one
CID 134624762
3-bromo-1-[2-(difluoromethoxy)-3-methoxyphenyl]propan-1-one
CID 134625135
3-bromo-1-[5-(difluoromethoxy)-2-nitrophenyl]propan-1-one
CID 134625020
3-bromo-1-[2-(difluoromethoxy)-3-ethoxyphenyl]propan-1-one
CID 134624345
3-bromo-1-[2-(difluoromethoxy)-6-iodophenyl]propan-1-one
CID 134625152
2-bromo-1-(3-fluoro-2-nitrophenyl)ethanone
CID 99770306
3-bromo-1-(2-bromo-3-nitrophenyl)propan-1-one
CID 134624463
3-chloro-1-[2-(difluoromethoxy)phenyl]propan-1-one
CID 175668326
3-bromo-1-(2-iodo-3-nitrophenyl)propan-1-one
CID 134624609
1-(difluoromethoxy)-3-ethenyl-2-nitrobenzene
CID 118269421
3-bromo-1-[2-(difluoromethoxy)-6-(trifluoromethoxy)phenyl]propan-1-one
CID 134625148
3-butan-2-yloxy-2-nitrobenzoic acid
CID 115541024

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[3-(difluoromethoxy)-2-nitrophenyl]propan-1-one?
The IUPAC name of 3-bromo-1-[3-(difluoromethoxy)-2-nitrophenyl]propan-1-one (CID 134624666) is 3-bromo-1-[3-(difluoromethoxy)-2-nitrophenyl]propan-1-one.
What is the SMILES notation for 3-bromo-1-[3-(difluoromethoxy)-2-nitrophenyl]propan-1-one?
The canonical SMILES for 3-bromo-1-[3-(difluoromethoxy)-2-nitrophenyl]propan-1-one is O=C(CCBr)c1cccc(OC(F)F)c1[N+](=O)[O-].
What is the InChIKey of 3-bromo-1-[3-(difluoromethoxy)-2-nitrophenyl]propan-1-one?
The InChIKey is VAXDTJSWVJYGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF2NO4/c11-5-4-7(15)6-2-1-3-8(18-10(12)13)9(6)14(16)17/h1-3,10H,4-5H2.
What are the key properties of 3-bromo-1-[3-(difluoromethoxy)-2-nitrophenyl]propan-1-one?
3-bromo-1-[3-(difluoromethoxy)-2-nitrophenyl]propan-1-one has a molecular weight of 324.08 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[3-(difluoromethoxy)-2-nitrophenyl]propan-1-one is sourced from PubChem (CID 134624666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).