2-bromo-2,2-difluoro-N-[2-(4-nitrophenyl)propyl]acetamide

C11H11BrF2N2O3 — CID 4702443

IUPAC2-bromo-2,2-difluoro-N-[2-(4-nitrophenyl)propyl]acetamide
SMILESCC(CNC(=O)C(F)(F)Br)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11BrF2N2O3/c1-7(6-15-10(17)11(12,13)14)8-2-4-9(5-3-8)16(18)19/h2-5,7H,6H2,1H3,(H,15,17)
InChIKeyDWUKTWQSDYHQIG-UHFFFAOYSA-N
MW337.12 g/mol
LogP2.80
Rot. Bonds5

About 2-bromo-2,2-difluoro-N-[2-(4-nitrophenyl)propyl]acetamide

2-bromo-2,2-difluoro-N-[2-(4-nitrophenyl)propyl]acetamide (PubChem CID 4702443) has the molecular formula C11H11BrF2N2O3 and a molecular weight of 337.12 g/mol. Its IUPAC name is 2-bromo-2,2-difluoro-N-[2-(4-nitrophenyl)propyl]acetamide.

Molecular Properties

Compound Name2-bromo-2,2-difluoro-N-[2-(4-nitrophenyl)propyl]acetamide
PubChem CID4702443
Molecular FormulaC11H11BrF2N2O3
Molecular Weight337.12 g/mol
Exact Mass335.99
IUPAC Name2-bromo-2,2-difluoro-N-[2-(4-nitrophenyl)propyl]acetamide
SMILESCC(CNC(=O)C(F)(F)Br)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11BrF2N2O3/c1-7(6-15-10(17)11(12,13)14)8-2-4-9(5-3-8)16(18)19/h2-5,7H,6H2,1H3,(H,15,17)
InChIKeyDWUKTWQSDYHQIG-UHFFFAOYSA-N
XLogP2.80
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.12
LogP ≤ 52.80
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

4-fluoro-N-[2-(4-nitrophenyl)propyl]benzamide
CID 4702481
N-[(2S)-2-(4-nitrophenyl)propyl]-3-(trifluoromethyl)benzamide
CID 1297065
N-[(2R)-2-(4-nitrophenyl)propyl]-3-(trifluoromethyl)benzamide
CID 1297064
4-iodo-N-[2-(4-nitrophenyl)propyl]benzamide
CID 4702488
2,6-dichloro-N-[2-(4-nitrophenyl)propyl]benzamide
CID 4702472
N-[(2S)-2-(4-nitrophenyl)propyl]thiophene-2-carboxamide
CID 2211824
2-[2-(4-nitrophenyl)propylamino]ethanol
CID 138739902
3,5-dimethoxy-N-[2-(4-nitrophenyl)propyl]benzamide
CID 4702465
(2S)-2-(4-nitrophenyl)-N-propylpropan-1-amine
CID 118149789
1-(1-methoxypropan-2-yl)-4-nitrobenzene
CID 86111209
4-nitro-N-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]benzamide
CID 9301414
4-nitro-N-[3-oxo-3-(2-phenylpropylamino)propyl]benzamide
CID 18159360

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2,2-difluoro-N-[2-(4-nitrophenyl)propyl]acetamide?
The IUPAC name of 2-bromo-2,2-difluoro-N-[2-(4-nitrophenyl)propyl]acetamide (CID 4702443) is 2-bromo-2,2-difluoro-N-[2-(4-nitrophenyl)propyl]acetamide.
What is the SMILES notation for 2-bromo-2,2-difluoro-N-[2-(4-nitrophenyl)propyl]acetamide?
The canonical SMILES for 2-bromo-2,2-difluoro-N-[2-(4-nitrophenyl)propyl]acetamide is CC(CNC(=O)C(F)(F)Br)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-bromo-2,2-difluoro-N-[2-(4-nitrophenyl)propyl]acetamide?
The InChIKey is DWUKTWQSDYHQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2N2O3/c1-7(6-15-10(17)11(12,13)14)8-2-4-9(5-3-8)16(18)19/h2-5,7H,6H2,1H3,(H,15,17).
What are the key properties of 2-bromo-2,2-difluoro-N-[2-(4-nitrophenyl)propyl]acetamide?
2-bromo-2,2-difluoro-N-[2-(4-nitrophenyl)propyl]acetamide has a molecular weight of 337.12 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2,2-difluoro-N-[2-(4-nitrophenyl)propyl]acetamide is sourced from PubChem (CID 4702443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).