2-bromo-3-nitro-N-(2,2,2-trifluoroethyl)benzamide

C9H6BrF3N2O3 — CID 113367081

IUPAC2-bromo-3-nitro-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(NCC(F)(F)F)c1cccc([N+](=O)[O-])c1Br
InChIInChI=1S/C9H6BrF3N2O3/c10-7-5(2-1-3-6(7)15(17)18)8(16)14-4-9(11,12)13/h1-3H,4H2,(H,14,16)
InChIKeyZDSPIQBUQUZRSH-UHFFFAOYSA-N
MW327.06 g/mol
LogP2.65
Rot. Bonds3

About 2-bromo-3-nitro-N-(2,2,2-trifluoroethyl)benzamide

2-bromo-3-nitro-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 113367081) has the molecular formula C9H6BrF3N2O3 and a molecular weight of 327.06 g/mol. Its IUPAC name is 2-bromo-3-nitro-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name2-bromo-3-nitro-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID113367081
Molecular FormulaC9H6BrF3N2O3
Molecular Weight327.06 g/mol
Exact Mass325.95
IUPAC Name2-bromo-3-nitro-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(NCC(F)(F)F)c1cccc([N+](=O)[O-])c1Br
InChIInChI=1S/C9H6BrF3N2O3/c10-7-5(2-1-3-6(7)15(17)18)8(16)14-4-9(11,12)13/h1-3H,4H2,(H,14,16)
InChIKeyZDSPIQBUQUZRSH-UHFFFAOYSA-N
XLogP2.65
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.06
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(2-nitrophenyl)acetyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
CID 34756914
3-hydrazinyl-2-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 113333584
2-bromo-4-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 155490129
2-bromo-3-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]benzamide
CID 106547537
3-bromo-1-(2-bromo-3-nitrophenyl)propan-1-one
CID 134624463
2-bromo-N-[(1-methylpyrrol-3-yl)methyl]-3-nitrobenzamide
CID 106547494
N-(3-bromo-2,2-dimethylpropyl)-2-methyl-3-nitrobenzamide
CID 113295031
2-bromo-N-(3-bromo-4-fluorophenyl)-3-nitrobenzamide
CID 104776958
2-hydrazinyl-3-nitro-N-(3,3,3-trifluoropropyl)benzamide
CID 115937161
4-methyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 18105512
2-bromo-3-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)benzamide
CID 115360486
N-(2-ethyl-2-methylsulfanylbutyl)-2-hydroxy-3-nitrobenzamide
CID 103800350

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-nitro-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 2-bromo-3-nitro-N-(2,2,2-trifluoroethyl)benzamide (CID 113367081) is 2-bromo-3-nitro-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 2-bromo-3-nitro-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 2-bromo-3-nitro-N-(2,2,2-trifluoroethyl)benzamide is O=C(NCC(F)(F)F)c1cccc([N+](=O)[O-])c1Br.
What is the InChIKey of 2-bromo-3-nitro-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is ZDSPIQBUQUZRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3N2O3/c10-7-5(2-1-3-6(7)15(17)18)8(16)14-4-9(11,12)13/h1-3H,4H2,(H,14,16).
What are the key properties of 2-bromo-3-nitro-N-(2,2,2-trifluoroethyl)benzamide?
2-bromo-3-nitro-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 327.06 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-nitro-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 113367081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).