N-(3-bromo-5-methylphenyl)-4-fluoro-3-nitrobenzamide

C14H10BrFN2O3 — CID 104938562

IUPACN-(3-bromo-5-methylphenyl)-4-fluoro-3-nitrobenzamide
SMILESCc1cc(Br)cc(NC(=O)c2ccc(F)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H10BrFN2O3/c1-8-4-10(15)7-11(5-8)17-14(19)9-2-3-12(16)13(6-9)18(20)21/h2-7H,1H3,(H,17,19)
InChIKeyONLUXAWGAAMPDB-UHFFFAOYSA-N
MW353.15 g/mol
LogP4.06
Rot. Bonds3

About N-(3-bromo-5-methylphenyl)-4-fluoro-3-nitrobenzamide

N-(3-bromo-5-methylphenyl)-4-fluoro-3-nitrobenzamide (PubChem CID 104938562) has the molecular formula C14H10BrFN2O3 and a molecular weight of 353.15 g/mol. Its IUPAC name is N-(3-bromo-5-methylphenyl)-4-fluoro-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-bromo-5-methylphenyl)-4-fluoro-3-nitrobenzamide
PubChem CID104938562
Molecular FormulaC14H10BrFN2O3
Molecular Weight353.15 g/mol
Exact Mass351.99
IUPAC NameN-(3-bromo-5-methylphenyl)-4-fluoro-3-nitrobenzamide
SMILESCc1cc(Br)cc(NC(=O)c2ccc(F)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H10BrFN2O3/c1-8-4-10(15)7-11(5-8)17-14(19)9-2-3-12(16)13(6-9)18(20)21/h2-7H,1H3,(H,17,19)
InChIKeyONLUXAWGAAMPDB-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-(3,5-dichlorophenyl)-4-fluoro-3-nitrobenzamide
CID 43215672
N-(3-bromo-5-methylphenyl)-4-nitrobenzamide
CID 104938740
N-(4-fluoro-3-nitrophenyl)-4-methylbenzamide
CID 2853231
N-(3,5-dimethylphenyl)-4-methyl-3-nitrobenzamide
CID 779436
N-(4-bromo-2-fluorophenyl)-4-fluoro-3-nitrobenzamide
CID 43215688
N-(3,5-dimethylphenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 2477356
3-[(3-bromobenzoyl)amino]-N-(4-fluoro-3-nitrophenyl)benzamide
CID 112832453
N-(3,4-difluorophenyl)-3-methyl-4-nitrobenzamide
CID 786997
4-fluoro-3-nitro-N-(4-propylphenyl)benzamide
CID 8732756
N-(3-bromo-5-methylphenyl)-3-chloro-5-nitrobenzamide
CID 107583778
N-(3-bromophenyl)-3-fluoro-4-methyl-5-nitrobenzamide
CID 46487800
4-bromo-N-(3-bromo-5-methylphenyl)-3-methylbenzamide
CID 107583817

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-5-methylphenyl)-4-fluoro-3-nitrobenzamide?
The IUPAC name of N-(3-bromo-5-methylphenyl)-4-fluoro-3-nitrobenzamide (CID 104938562) is N-(3-bromo-5-methylphenyl)-4-fluoro-3-nitrobenzamide.
What is the SMILES notation for N-(3-bromo-5-methylphenyl)-4-fluoro-3-nitrobenzamide?
The canonical SMILES for N-(3-bromo-5-methylphenyl)-4-fluoro-3-nitrobenzamide is Cc1cc(Br)cc(NC(=O)c2ccc(F)c([N+](=O)[O-])c2)c1.
What is the InChIKey of N-(3-bromo-5-methylphenyl)-4-fluoro-3-nitrobenzamide?
The InChIKey is ONLUXAWGAAMPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN2O3/c1-8-4-10(15)7-11(5-8)17-14(19)9-2-3-12(16)13(6-9)18(20)21/h2-7H,1H3,(H,17,19).
What are the key properties of N-(3-bromo-5-methylphenyl)-4-fluoro-3-nitrobenzamide?
N-(3-bromo-5-methylphenyl)-4-fluoro-3-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-(3-bromo-5-methylphenyl)-4-fluoro-3-nitrobenzamide is sourced from PubChem (CID 104938562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).