2-bromo-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide

C10H8BrF3N2O3 — CID 114014303

IUPAC2-bromo-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
SMILESCC(Br)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C10H8BrF3N2O3/c1-5(11)9(17)15-8-3-2-6(16(18)19)4-7(8)10(12,13)14/h2-5H,1H3,(H,15,17)
InChIKeyIGKCUXXDDAVIJU-UHFFFAOYSA-N
MW341.08 g/mol
LogP3.34
Rot. Bonds3

About 2-bromo-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide

2-bromo-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide (PubChem CID 114014303) has the molecular formula C10H8BrF3N2O3 and a molecular weight of 341.08 g/mol. Its IUPAC name is 2-bromo-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name2-bromo-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
PubChem CID114014303
Molecular FormulaC10H8BrF3N2O3
Molecular Weight341.08 g/mol
Exact Mass339.97
IUPAC Name2-bromo-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
SMILESCC(Br)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C10H8BrF3N2O3/c1-5(11)9(17)15-8-3-2-6(16(18)19)4-7(8)10(12,13)14/h2-5H,1H3,(H,15,17)
InChIKeyIGKCUXXDDAVIJU-UHFFFAOYSA-N
XLogP3.34
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.08
LogP ≤ 53.34
H-Bond Donors ≤ 51
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

(2R)-2-chloro-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 7063301
2-bromo-N-[4-bromo-2-(trifluoromethyl)phenyl]propanamide
CID 107904014
2,2,2-trifluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 18543314
2-[4-nitro-2-(trifluoromethyl)anilino]propanamide
CID 54935716
[(2S)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 8019398
[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
CID 42972457
[(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 8631539
(2R)-2-(4-methyl-2-nitrophenoxy)-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 8562702
N-(3,3-dimethylbutan-2-yl)-4-nitro-2-(trifluoromethyl)aniline
CID 104828660
[(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-cyanobenzoate
CID 8018507
1-(3,5-dimethylphenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea
CID 19687540
(2S)-2-(1-methyltetrazol-5-yl)sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 8021952

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 2-bromo-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide (CID 114014303) is 2-bromo-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 2-bromo-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 2-bromo-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide is CC(Br)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of 2-bromo-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide?
The InChIKey is IGKCUXXDDAVIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3N2O3/c1-5(11)9(17)15-8-3-2-6(16(18)19)4-7(8)10(12,13)14/h2-5H,1H3,(H,15,17).
What are the key properties of 2-bromo-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide?
2-bromo-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide has a molecular weight of 341.08 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 114014303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).