3-bromo-4-fluoro-N-(2-methyl-4-nitrophenyl)benzamide

C14H10BrFN2O3 — CID 107951971

IUPAC3-bromo-4-fluoro-N-(2-methyl-4-nitrophenyl)benzamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C14H10BrFN2O3/c1-8-6-10(18(20)21)3-5-13(8)17-14(19)9-2-4-12(16)11(15)7-9/h2-7H,1H3,(H,17,19)
InChIKeyLGXUEELUYBIYEU-UHFFFAOYSA-N
MW353.15 g/mol
LogP4.06
Rot. Bonds3

About 3-bromo-4-fluoro-N-(2-methyl-4-nitrophenyl)benzamide

3-bromo-4-fluoro-N-(2-methyl-4-nitrophenyl)benzamide (PubChem CID 107951971) has the molecular formula C14H10BrFN2O3 and a molecular weight of 353.15 g/mol. Its IUPAC name is 3-bromo-4-fluoro-N-(2-methyl-4-nitrophenyl)benzamide.

Molecular Properties

Compound Name3-bromo-4-fluoro-N-(2-methyl-4-nitrophenyl)benzamide
PubChem CID107951971
Molecular FormulaC14H10BrFN2O3
Molecular Weight353.15 g/mol
Exact Mass351.99
IUPAC Name3-bromo-4-fluoro-N-(2-methyl-4-nitrophenyl)benzamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C14H10BrFN2O3/c1-8-6-10(18(20)21)3-5-13(8)17-14(19)9-2-4-12(16)11(15)7-9/h2-7H,1H3,(H,17,19)
InChIKeyLGXUEELUYBIYEU-UHFFFAOYSA-N
XLogP4.06
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.15
LogP ≤ 54.06
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'}

Analyze 3-bromo-4-fluoro-N-(2-methyl-4-nitrophenyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(3-bromo-4-fluorobenzoyl)amino]-3-methylbenzoic acid
CID 103822569
N-(4-amino-2-methylphenyl)-3-bromo-4-fluorobenzamide
CID 103807594
3-chloro-4-methyl-N-(2-methyl-4-nitrophenyl)benzamide
CID 2913893
N-(4-bromo-2-methylphenyl)-3-fluoro-4-nitrobenzamide
CID 62681982
N-(2-fluoro-5-nitrophenyl)-3-methoxy-4-methylbenzamide
CID 134044498
3-methoxy-N-(2-methyl-4-nitrophenyl)benzamide
CID 4992628
4-bromo-N-(4-fluoro-2-methylphenyl)-3-nitrobenzamide
CID 8865660
3-bromo-4-chloro-N-(2-methyl-5-nitrophenyl)benzamide
CID 103841659
2-bromo-5-methyl-N-(2-methyl-4-nitrophenyl)benzamide
CID 81110110
2-amino-5-fluoro-N-(2-methyl-4-nitrophenyl)benzamide
CID 43708503
3-bromo-4-fluoro-N-(5-fluoro-2-nitrophenyl)benzamide
CID 107952918
4,5-dibromo-N-(2-methyl-4-nitrophenyl)thiophene-2-carboxamide
CID 19205255

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluoro-N-(2-methyl-4-nitrophenyl)benzamide?
The IUPAC name of 3-bromo-4-fluoro-N-(2-methyl-4-nitrophenyl)benzamide (CID 107951971) is 3-bromo-4-fluoro-N-(2-methyl-4-nitrophenyl)benzamide.
What is the SMILES notation for 3-bromo-4-fluoro-N-(2-methyl-4-nitrophenyl)benzamide?
The canonical SMILES for 3-bromo-4-fluoro-N-(2-methyl-4-nitrophenyl)benzamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)c1ccc(F)c(Br)c1.
What is the InChIKey of 3-bromo-4-fluoro-N-(2-methyl-4-nitrophenyl)benzamide?
The InChIKey is LGXUEELUYBIYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN2O3/c1-8-6-10(18(20)21)3-5-13(8)17-14(19)9-2-4-12(16)11(15)7-9/h2-7H,1H3,(H,17,19).
What are the key properties of 3-bromo-4-fluoro-N-(2-methyl-4-nitrophenyl)benzamide?
3-bromo-4-fluoro-N-(2-methyl-4-nitrophenyl)benzamide has a molecular weight of 353.15 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluoro-N-(2-methyl-4-nitrophenyl)benzamide is sourced from PubChem (CID 107951971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).