4-bromo-3-nitro-N-(3,3,3-trifluoropropyl)benzamide

C10H8BrF3N2O3 — CID 63226688

IUPAC4-bromo-3-nitro-N-(3,3,3-trifluoropropyl)benzamide
SMILESO=C(NCCC(F)(F)F)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C10H8BrF3N2O3/c11-7-2-1-6(5-8(7)16(18)19)9(17)15-4-3-10(12,13)14/h1-2,5H,3-4H2,(H,15,17)
InChIKeyGOEAPIBJFCEXGB-UHFFFAOYSA-N
MW341.08 g/mol
LogP3.04
Rot. Bonds4

About 4-bromo-3-nitro-N-(3,3,3-trifluoropropyl)benzamide

4-bromo-3-nitro-N-(3,3,3-trifluoropropyl)benzamide (PubChem CID 63226688) has the molecular formula C10H8BrF3N2O3 and a molecular weight of 341.08 g/mol. Its IUPAC name is 4-bromo-3-nitro-N-(3,3,3-trifluoropropyl)benzamide.

Molecular Properties

Compound Name4-bromo-3-nitro-N-(3,3,3-trifluoropropyl)benzamide
PubChem CID63226688
Molecular FormulaC10H8BrF3N2O3
Molecular Weight341.08 g/mol
Exact Mass339.97
IUPAC Name4-bromo-3-nitro-N-(3,3,3-trifluoropropyl)benzamide
SMILESO=C(NCCC(F)(F)F)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C10H8BrF3N2O3/c11-7-2-1-6(5-8(7)16(18)19)9(17)15-4-3-10(12,13)14/h1-2,5H,3-4H2,(H,15,17)
InChIKeyGOEAPIBJFCEXGB-UHFFFAOYSA-N
XLogP3.04
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.08
LogP ≤ 53.04
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

4-bromo-3-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide
CID 60730880
4-bromo-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)benzamide
CID 81433410
4-bromo-N-(2-cyanoethyl)-3-nitrobenzamide
CID 60659323
4-bromo-3-nitro-N-pentylbenzamide
CID 43215239
4-bromo-N-[2-(methylsulfamoyl)ethyl]-3-nitrobenzamide
CID 106336067
6-[(4-bromo-3-nitrobenzoyl)amino]hexanoic acid
CID 43238430
4-bromo-3-nitro-N-(4,4,4-trifluorobutan-2-yl)benzamide
CID 104854996
4-bromo-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
CID 4885299
4-hydrazinyl-3-nitro-N-(4,4,4-trifluorobutyl)benzamide
CID 115522197
4-bromo-N-(5-methylsulfanylpentyl)-3-nitrobenzamide
CID 104921155
4-bromo-3-sulfamoyl-N-(3,3,3-trifluoropropyl)benzamide
CID 65387521
4-bromo-3-nitro-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 9163264

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-nitro-N-(3,3,3-trifluoropropyl)benzamide?
The IUPAC name of 4-bromo-3-nitro-N-(3,3,3-trifluoropropyl)benzamide (CID 63226688) is 4-bromo-3-nitro-N-(3,3,3-trifluoropropyl)benzamide.
What is the SMILES notation for 4-bromo-3-nitro-N-(3,3,3-trifluoropropyl)benzamide?
The canonical SMILES for 4-bromo-3-nitro-N-(3,3,3-trifluoropropyl)benzamide is O=C(NCCC(F)(F)F)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 4-bromo-3-nitro-N-(3,3,3-trifluoropropyl)benzamide?
The InChIKey is GOEAPIBJFCEXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3N2O3/c11-7-2-1-6(5-8(7)16(18)19)9(17)15-4-3-10(12,13)14/h1-2,5H,3-4H2,(H,15,17).
What are the key properties of 4-bromo-3-nitro-N-(3,3,3-trifluoropropyl)benzamide?
4-bromo-3-nitro-N-(3,3,3-trifluoropropyl)benzamide has a molecular weight of 341.08 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-nitro-N-(3,3,3-trifluoropropyl)benzamide is sourced from PubChem (CID 63226688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).