2-(4-bromo-5-fluoro-2-nitroanilino)-N,N-dimethylacetamide

C10H11BrFN3O3 — CID 66110858

IUPAC2-(4-bromo-5-fluoro-2-nitroanilino)-N,N-dimethylacetamide
SMILESCN(C)C(=O)CNc1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11BrFN3O3/c1-14(2)10(16)5-13-8-4-7(12)6(11)3-9(8)15(17)18/h3-4,13H,5H2,1-2H3
InChIKeyXMBAWUYDRJYXAJ-UHFFFAOYSA-N
MW320.12 g/mol
LogP2.00
Rot. Bonds4

About 2-(4-bromo-5-fluoro-2-nitroanilino)-N,N-dimethylacetamide

2-(4-bromo-5-fluoro-2-nitroanilino)-N,N-dimethylacetamide (PubChem CID 66110858) has the molecular formula C10H11BrFN3O3 and a molecular weight of 320.12 g/mol. Its IUPAC name is 2-(4-bromo-5-fluoro-2-nitroanilino)-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-(4-bromo-5-fluoro-2-nitroanilino)-N,N-dimethylacetamide
PubChem CID66110858
Molecular FormulaC10H11BrFN3O3
Molecular Weight320.12 g/mol
Exact Mass319.00
IUPAC Name2-(4-bromo-5-fluoro-2-nitroanilino)-N,N-dimethylacetamide
SMILESCN(C)C(=O)CNc1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11BrFN3O3/c1-14(2)10(16)5-13-8-4-7(12)6(11)3-9(8)15(17)18/h3-4,13H,5H2,1-2H3
InChIKeyXMBAWUYDRJYXAJ-UHFFFAOYSA-N
XLogP2.00
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.12
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-bromo-5-fluoro-2-nitroanilino)-N-ethylacetamide
CID 66112618
1-N-(4-bromo-5-fluoro-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 66111840
3-(4-bromo-5-fluoro-2-nitroanilino)-2,2-dimethylpropan-1-ol
CID 113294087
2-(3,5-difluoro-2-nitroanilino)-N,N-dimethylacetamide
CID 115507715
3-(4-bromo-5-fluoro-2-nitroanilino)-1,1-difluoropropan-2-ol
CID 114093822
N,N-dimethyl-2-(2,4,5-trifluoroanilino)acetamide
CID 62815758
2-(3-fluoro-2-nitroanilino)-N,N-dimethylacetamide
CID 60789586
2-[(2-chloro-5-nitro-4-pyridinyl)amino]-N,N-dimethylacetamide
CID 141369480
2-(5-bromo-4-fluoro-2-nitroanilino)-1-pyrrolidin-1-ylethanone
CID 116737296
5-(4-bromo-5-fluoro-2-nitroanilino)-4,4-dimethylpentan-1-ol
CID 106145185
1-[(4-bromo-5-fluoro-2-nitroanilino)methyl]cyclopentan-1-ol
CID 66110483
1-[(4-bromo-5-fluoro-2-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433287

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-fluoro-2-nitroanilino)-N,N-dimethylacetamide?
The IUPAC name of 2-(4-bromo-5-fluoro-2-nitroanilino)-N,N-dimethylacetamide (CID 66110858) is 2-(4-bromo-5-fluoro-2-nitroanilino)-N,N-dimethylacetamide.
What is the SMILES notation for 2-(4-bromo-5-fluoro-2-nitroanilino)-N,N-dimethylacetamide?
The canonical SMILES for 2-(4-bromo-5-fluoro-2-nitroanilino)-N,N-dimethylacetamide is CN(C)C(=O)CNc1cc(F)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-bromo-5-fluoro-2-nitroanilino)-N,N-dimethylacetamide?
The InChIKey is XMBAWUYDRJYXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrFN3O3/c1-14(2)10(16)5-13-8-4-7(12)6(11)3-9(8)15(17)18/h3-4,13H,5H2,1-2H3.
What are the key properties of 2-(4-bromo-5-fluoro-2-nitroanilino)-N,N-dimethylacetamide?
2-(4-bromo-5-fluoro-2-nitroanilino)-N,N-dimethylacetamide has a molecular weight of 320.12 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-fluoro-2-nitroanilino)-N,N-dimethylacetamide is sourced from PubChem (CID 66110858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).