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

C14H10BrFN2O3 — CID 61038158

IUPACN-(4-bromo-3-methylphenyl)-2-fluoro-4-nitrobenzamide
SMILESCc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2F)ccc1Br
InChIInChI=1S/C14H10BrFN2O3/c1-8-6-9(2-5-12(8)15)17-14(19)11-4-3-10(18(20)21)7-13(11)16/h2-7H,1H3,(H,17,19)
InChIKeyLBBSNBGIUBBGTO-UHFFFAOYSA-N
MW353.15 g/mol
LogP4.06
Rot. Bonds3

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

N-(4-bromo-3-methylphenyl)-2-fluoro-4-nitrobenzamide (PubChem CID 61038158) has the molecular formula C14H10BrFN2O3 and a molecular weight of 353.15 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-2-fluoro-4-nitrobenzamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-2-fluoro-4-nitrobenzamide
PubChem CID61038158
Molecular FormulaC14H10BrFN2O3
Molecular Weight353.15 g/mol
Exact Mass351.99
IUPAC NameN-(4-bromo-3-methylphenyl)-2-fluoro-4-nitrobenzamide
SMILESCc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2F)ccc1Br
InChIInChI=1S/C14H10BrFN2O3/c1-8-6-9(2-5-12(8)15)17-14(19)11-4-3-10(18(20)21)7-13(11)16/h2-7H,1H3,(H,17,19)
InChIKeyLBBSNBGIUBBGTO-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

2-bromo-N-(4-fluoro-3-methylphenyl)-5-nitrobenzamide
CID 62812667
N-(4-bromo-3-fluorophenyl)-2-methyl-5-nitrobenzamide
CID 65429191
N-(4-bromo-3-methylphenyl)-5-nitro-1-benzofuran-3-carboxamide
CID 23766932
N-(3-chloro-4-hydroxyphenyl)-2-fluoro-4-nitrobenzamide
CID 63948000
4-amino-2-fluoro-N-(3-methyl-4-nitrophenyl)benzamide
CID 107794431
N-(3-amino-4-fluorophenyl)-2-methyl-4-nitrobenzamide
CID 63257262
N-(4-bromo-3-chlorophenyl)-2-fluoro-5-nitrobenzamide
CID 103824688
N-(4-bromo-3-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 22777311
N-[3-(bromomethyl)phenyl]-2-fluoro-4-nitrobenzamide
CID 114307308
4-amino-N-(2-bromo-5-nitrophenyl)-2-fluorobenzamide
CID 107794756
4-amino-2-fluoro-N-(4-methyl-3-nitrophenyl)benzamide
CID 107793705
N-(4-bromo-3-nitrophenyl)-4-fluoro-2-methylbenzamide
CID 115883996

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-2-fluoro-4-nitrobenzamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-2-fluoro-4-nitrobenzamide (CID 61038158) is N-(4-bromo-3-methylphenyl)-2-fluoro-4-nitrobenzamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-2-fluoro-4-nitrobenzamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-2-fluoro-4-nitrobenzamide is Cc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2F)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-2-fluoro-4-nitrobenzamide?
The InChIKey is LBBSNBGIUBBGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN2O3/c1-8-6-9(2-5-12(8)15)17-14(19)11-4-3-10(18(20)21)7-13(11)16/h2-7H,1H3,(H,17,19).
What are the key properties of N-(4-bromo-3-methylphenyl)-2-fluoro-4-nitrobenzamide?
N-(4-bromo-3-methylphenyl)-2-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-3-methylphenyl)-2-fluoro-4-nitrobenzamide is sourced from PubChem (CID 61038158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).