4-[(4-bromo-2-fluoroanilino)methyl]-3-nitrobenzamide

C14H11BrFN3O3 — CID 33473873

IUPAC4-[(4-bromo-2-fluoroanilino)methyl]-3-nitrobenzamide
SMILESNC(=O)c1ccc(CNc2ccc(Br)cc2F)c([N+](=O)[O-])c1
InChIInChI=1S/C14H11BrFN3O3/c15-10-3-4-12(11(16)6-10)18-7-9-2-1-8(14(17)20)5-13(9)19(21)22/h1-6,18H,7H2,(H2,17,20)
InChIKeyQFCUFIGVWBGSLC-UHFFFAOYSA-N
MW368.16 g/mol
LogP3.21
Rot. Bonds5

About 4-[(4-bromo-2-fluoroanilino)methyl]-3-nitrobenzamide

4-[(4-bromo-2-fluoroanilino)methyl]-3-nitrobenzamide (PubChem CID 33473873) has the molecular formula C14H11BrFN3O3 and a molecular weight of 368.16 g/mol. Its IUPAC name is 4-[(4-bromo-2-fluoroanilino)methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[(4-bromo-2-fluoroanilino)methyl]-3-nitrobenzamide
PubChem CID33473873
Molecular FormulaC14H11BrFN3O3
Molecular Weight368.16 g/mol
Exact Mass367.00
IUPAC Name4-[(4-bromo-2-fluoroanilino)methyl]-3-nitrobenzamide
SMILESNC(=O)c1ccc(CNc2ccc(Br)cc2F)c([N+](=O)[O-])c1
InChIInChI=1S/C14H11BrFN3O3/c15-10-3-4-12(11(16)6-10)18-7-9-2-1-8(14(17)20)5-13(9)19(21)22/h1-6,18H,7H2,(H2,17,20)
InChIKeyQFCUFIGVWBGSLC-UHFFFAOYSA-N
XLogP3.21
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.16
LogP ≤ 53.21
H-Bond Donors ≤ 52
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

4-[(2-fluoro-4,5-dimethoxyanilino)methyl]-3-nitrobenzamide
CID 56803428
N-[(4-bromo-2-nitrophenyl)methyl]-2-fluoroaniline
CID 114381000
4-[(4-bromo-2-nitrophenyl)methylamino]-3-fluorobenzonitrile
CID 114381443
4-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-2,5-difluoroaniline
CID 107609833
N-[(4-bromo-2-nitrophenyl)methyl]-2,5-difluoro-4-methylaniline
CID 103585093
2,4-dibromo-N-[(4-bromo-2-nitrophenyl)methyl]aniline
CID 114381168
3-[(2-fluorophenyl)methylamino]-4-nitrobenzamide
CID 82991671
N-[(4-bromo-2-nitrophenyl)methyl]-2,3,5-trifluoroaniline
CID 114381283
4-[(4-bromo-2-fluorophenyl)methylamino]benzamide
CID 43242985
3-nitro-4-[[2-(phenylcarbamoyl)anilino]methyl]benzamide
CID 99165222
4-[(4-bromo-2-nitrophenyl)methylamino]benzoic acid
CID 114385557
N-(4-bromo-2-fluorophenyl)-4-fluoro-3-nitrobenzamide
CID 43215688

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-fluoroanilino)methyl]-3-nitrobenzamide?
The IUPAC name of 4-[(4-bromo-2-fluoroanilino)methyl]-3-nitrobenzamide (CID 33473873) is 4-[(4-bromo-2-fluoroanilino)methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-[(4-bromo-2-fluoroanilino)methyl]-3-nitrobenzamide?
The canonical SMILES for 4-[(4-bromo-2-fluoroanilino)methyl]-3-nitrobenzamide is NC(=O)c1ccc(CNc2ccc(Br)cc2F)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(4-bromo-2-fluoroanilino)methyl]-3-nitrobenzamide?
The InChIKey is QFCUFIGVWBGSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFN3O3/c15-10-3-4-12(11(16)6-10)18-7-9-2-1-8(14(17)20)5-13(9)19(21)22/h1-6,18H,7H2,(H2,17,20).
What are the key properties of 4-[(4-bromo-2-fluoroanilino)methyl]-3-nitrobenzamide?
4-[(4-bromo-2-fluoroanilino)methyl]-3-nitrobenzamide has a molecular weight of 368.16 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-fluoroanilino)methyl]-3-nitrobenzamide is sourced from PubChem (CID 33473873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).