N-(4-bromo-2-methylphenyl)-3-fluoro-4-nitrobenzamide

C14H10BrFN2O3 — CID 62681982

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

About N-(4-bromo-2-methylphenyl)-3-fluoro-4-nitrobenzamide

N-(4-bromo-2-methylphenyl)-3-fluoro-4-nitrobenzamide (PubChem CID 62681982) has the molecular formula C14H10BrFN2O3 and a molecular weight of 353.15 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-3-fluoro-4-nitrobenzamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-3-fluoro-4-nitrobenzamide
PubChem CID62681982
Molecular FormulaC14H10BrFN2O3
Molecular Weight353.15 g/mol
Exact Mass351.99
IUPAC NameN-(4-bromo-2-methylphenyl)-3-fluoro-4-nitrobenzamide
SMILESCc1cc(Br)ccc1NC(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C14H10BrFN2O3/c1-8-6-10(15)3-4-12(8)17-14(19)9-2-5-13(18(20)21)11(16)7-9/h2-7H,1H3,(H,17,19)
InChIKeyBTBRNRILEDDEHC-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'}

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Related Compounds

N-(4-bromo-2-methylphenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 112790080
N-(4-bromo-2-fluorophenyl)-4-fluoro-3-nitrobenzamide
CID 43215688
4-bromo-N-(4-fluoro-2-methylphenyl)-3-nitrobenzamide
CID 8865660
N-(4-bromo-2-fluorophenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 7771079
N-(3,4-dimethylphenyl)-3-fluoro-4-nitrobenzamide
CID 62682340
N-(4-bromo-2-methylphenyl)-3,4-dimethylbenzamide
CID 789005
3-bromo-4-fluoro-N-(2-methyl-4-nitrophenyl)benzamide
CID 107951971
N-(4-bromo-2-methylphenyl)-2-methyl-6-nitrobenzamide
CID 28880206
N-(2-chloro-4-iodophenyl)-3-fluoro-4-nitrobenzamide
CID 62680232
N-(4-bromo-2-methylphenyl)-2-chloro-3,5-dinitrobenzamide
CID 4633258
N-(4-bromo-2-fluorophenyl)-3,5-dinitrobenzamide
CID 4159361
N-(4-bromo-2-ethylphenyl)-3-fluoro-4-methylbenzamide
CID 81291060

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-3-fluoro-4-nitrobenzamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-3-fluoro-4-nitrobenzamide (CID 62681982) is N-(4-bromo-2-methylphenyl)-3-fluoro-4-nitrobenzamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-3-fluoro-4-nitrobenzamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-3-fluoro-4-nitrobenzamide is Cc1cc(Br)ccc1NC(=O)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-3-fluoro-4-nitrobenzamide?
The InChIKey is BTBRNRILEDDEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN2O3/c1-8-6-10(15)3-4-12(8)17-14(19)9-2-5-13(18(20)21)11(16)7-9/h2-7H,1H3,(H,17,19).
What are the key properties of N-(4-bromo-2-methylphenyl)-3-fluoro-4-nitrobenzamide?
N-(4-bromo-2-methylphenyl)-3-fluoro-4-nitrobenzamide 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 N-(4-bromo-2-methylphenyl)-3-fluoro-4-nitrobenzamide is sourced from PubChem (CID 62681982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).