2-bromo-1-[5-nitro-2-(trifluoromethoxy)phenyl]propan-1-one

C10H7BrF3NO4 — CID 134619047

IUPAC2-bromo-1-[5-nitro-2-(trifluoromethoxy)phenyl]propan-1-one
SMILESCC(Br)C(=O)c1cc([N+](=O)[O-])ccc1OC(F)(F)F
InChIInChI=1S/C10H7BrF3NO4/c1-5(11)9(16)7-4-6(15(17)18)2-3-8(7)19-10(12,13)14/h2-5H,1H3
InChIKeyLKQMEIKJWASAOU-UHFFFAOYSA-N
MW342.07 g/mol
LogP3.46
Rot. Bonds4

About 2-bromo-1-[5-nitro-2-(trifluoromethoxy)phenyl]propan-1-one

2-bromo-1-[5-nitro-2-(trifluoromethoxy)phenyl]propan-1-one (PubChem CID 134619047) has the molecular formula C10H7BrF3NO4 and a molecular weight of 342.07 g/mol. Its IUPAC name is 2-bromo-1-[5-nitro-2-(trifluoromethoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name2-bromo-1-[5-nitro-2-(trifluoromethoxy)phenyl]propan-1-one
PubChem CID134619047
Molecular FormulaC10H7BrF3NO4
Molecular Weight342.07 g/mol
Exact Mass340.95
IUPAC Name2-bromo-1-[5-nitro-2-(trifluoromethoxy)phenyl]propan-1-one
SMILESCC(Br)C(=O)c1cc([N+](=O)[O-])ccc1OC(F)(F)F
InChIInChI=1S/C10H7BrF3NO4/c1-5(11)9(16)7-4-6(15(17)18)2-3-8(7)19-10(12,13)14/h2-5H,1H3
InChIKeyLKQMEIKJWASAOU-UHFFFAOYSA-N
XLogP3.46
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.07
LogP ≤ 53.46
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

5-nitro-2-(trifluoromethoxy)benzamide
CID 131869132
2-bromo-1-[5-fluoro-2-(trifluoromethoxy)phenyl]propan-1-one
CID 119018750
2-bromo-1-[5-nitro-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134619048
2-bromo-1-[5-chloro-2-(trifluoromethoxy)phenyl]propan-1-one
CID 134619292
2-bromo-1-(2-bromo-4-nitrophenyl)propan-1-one
CID 131573884
2-methylsulfonyl-4-nitro-1-(trifluoromethoxy)benzene
CID 22311166
2-bromo-1-[4-methyl-2-(trifluoromethoxy)phenyl]propan-1-one
CID 134627410
2-iodo-4-nitro-1-(trifluoromethoxy)benzene
CID 56604200
2-bromo-1-[2-fluoro-3-(trifluoromethoxy)phenyl]propan-1-one
CID 134619087
2-(difluoromethoxy)-4-nitro-1-(trifluoromethoxy)benzene
CID 46311619
4-nitro-2-(trifluoromethoxy)aniline
CID 56973585
2-[2-(2-bromopropanoyl)-6-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 135741003

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[5-nitro-2-(trifluoromethoxy)phenyl]propan-1-one?
The IUPAC name of 2-bromo-1-[5-nitro-2-(trifluoromethoxy)phenyl]propan-1-one (CID 134619047) is 2-bromo-1-[5-nitro-2-(trifluoromethoxy)phenyl]propan-1-one.
What is the SMILES notation for 2-bromo-1-[5-nitro-2-(trifluoromethoxy)phenyl]propan-1-one?
The canonical SMILES for 2-bromo-1-[5-nitro-2-(trifluoromethoxy)phenyl]propan-1-one is CC(Br)C(=O)c1cc([N+](=O)[O-])ccc1OC(F)(F)F.
What is the InChIKey of 2-bromo-1-[5-nitro-2-(trifluoromethoxy)phenyl]propan-1-one?
The InChIKey is LKQMEIKJWASAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF3NO4/c1-5(11)9(16)7-4-6(15(17)18)2-3-8(7)19-10(12,13)14/h2-5H,1H3.
What are the key properties of 2-bromo-1-[5-nitro-2-(trifluoromethoxy)phenyl]propan-1-one?
2-bromo-1-[5-nitro-2-(trifluoromethoxy)phenyl]propan-1-one has a molecular weight of 342.07 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[5-nitro-2-(trifluoromethoxy)phenyl]propan-1-one is sourced from PubChem (CID 134619047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).