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

C10H8BrF2NO3 — CID 134615852

IUPAC1-bromo-1-[3-(difluoromethyl)-2-nitrophenyl]propan-2-one
SMILESCC(=O)C(Br)c1cccc(C(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C10H8BrF2NO3/c1-5(15)8(11)6-3-2-4-7(10(12)13)9(6)14(16)17/h2-4,8,10H,1H3
InChIKeyQAKZPXJNOCKYPP-UHFFFAOYSA-N
MW308.08 g/mol
LogP3.56
Rot. Bonds4

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

1-bromo-1-[3-(difluoromethyl)-2-nitrophenyl]propan-2-one (PubChem CID 134615852) has the molecular formula C10H8BrF2NO3 and a molecular weight of 308.08 g/mol. Its IUPAC name is 1-bromo-1-[3-(difluoromethyl)-2-nitrophenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-1-[3-(difluoromethyl)-2-nitrophenyl]propan-2-one
PubChem CID134615852
Molecular FormulaC10H8BrF2NO3
Molecular Weight308.08 g/mol
Exact Mass306.97
IUPAC Name1-bromo-1-[3-(difluoromethyl)-2-nitrophenyl]propan-2-one
SMILESCC(=O)C(Br)c1cccc(C(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C10H8BrF2NO3/c1-5(15)8(11)6-3-2-4-7(10(12)13)9(6)14(16)17/h2-4,8,10H,1H3
InChIKeyQAKZPXJNOCKYPP-UHFFFAOYSA-N
XLogP3.56
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.08
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-bromo-1-[3-(bromomethyl)-2-nitrophenyl]propan-2-one
CID 131513839
1-bromo-1-[3-(difluoromethyl)-2-sulfanylphenyl]propan-2-one
CID 134615851
2-(1-bromo-2-oxopropyl)-6-(difluoromethyl)benzoic acid
CID 170837340
1-tert-butyl-3-(difluoromethyl)-2-nitrobenzene
CID 69294606
1-bromo-1-[2-(difluoromethyl)-6-iodophenyl]propan-2-one
CID 131491282
2-[2-(1-bromo-2-oxopropyl)-6-nitrophenyl]-2-hydroxyacetic acid
CID 135740981
3-[2-(1-bromo-2-oxopropyl)-6-(difluoromethyl)phenyl]prop-2-enoic acid
CID 170837310
1-[2-amino-4-(difluoromethyl)-3-nitrophenyl]ethanone
CID 170996768
1-bromo-1-[2-(difluoromethoxy)-4-nitrophenyl]propan-2-one
CID 134615676
1-bromo-1-[2-(difluoromethyl)-6-(trifluoromethoxy)phenyl]propan-2-one
CID 134615708
1-bromo-1-[2-(difluoromethyl)-5-methylsulfanylphenyl]propan-2-one
CID 131411578
1-bromo-1-(4-bromo-2-nitrophenyl)propan-2-one
CID 131270198

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-[3-(difluoromethyl)-2-nitrophenyl]propan-2-one?
The IUPAC name of 1-bromo-1-[3-(difluoromethyl)-2-nitrophenyl]propan-2-one (CID 134615852) is 1-bromo-1-[3-(difluoromethyl)-2-nitrophenyl]propan-2-one.
What is the SMILES notation for 1-bromo-1-[3-(difluoromethyl)-2-nitrophenyl]propan-2-one?
The canonical SMILES for 1-bromo-1-[3-(difluoromethyl)-2-nitrophenyl]propan-2-one is CC(=O)C(Br)c1cccc(C(F)F)c1[N+](=O)[O-].
What is the InChIKey of 1-bromo-1-[3-(difluoromethyl)-2-nitrophenyl]propan-2-one?
The InChIKey is QAKZPXJNOCKYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF2NO3/c1-5(15)8(11)6-3-2-4-7(10(12)13)9(6)14(16)17/h2-4,8,10H,1H3.
What are the key properties of 1-bromo-1-[3-(difluoromethyl)-2-nitrophenyl]propan-2-one?
1-bromo-1-[3-(difluoromethyl)-2-nitrophenyl]propan-2-one has a molecular weight of 308.08 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-[3-(difluoromethyl)-2-nitrophenyl]propan-2-one is sourced from PubChem (CID 134615852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).