4-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-3-fluoroaniline

C13H9Br2FN2O2 — CID 114381370

IUPAC4-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-3-fluoroaniline
SMILESO=[N+]([O-])c1cc(Br)ccc1CNc1ccc(Br)c(F)c1
InChIInChI=1S/C13H9Br2FN2O2/c14-9-2-1-8(13(5-9)18(19)20)7-17-10-3-4-11(15)12(16)6-10/h1-6,17H,7H2
InChIKeyFJYCIFMTZZEDSZ-UHFFFAOYSA-N
MW404.03 g/mol
LogP4.87
Rot. Bonds4

About 4-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-3-fluoroaniline

4-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-3-fluoroaniline (PubChem CID 114381370) has the molecular formula C13H9Br2FN2O2 and a molecular weight of 404.03 g/mol. Its IUPAC name is 4-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-3-fluoroaniline.

Molecular Properties

Compound Name4-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-3-fluoroaniline
PubChem CID114381370
Molecular FormulaC13H9Br2FN2O2
Molecular Weight404.03 g/mol
Exact Mass401.90
IUPAC Name4-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-3-fluoroaniline
SMILESO=[N+]([O-])c1cc(Br)ccc1CNc1ccc(Br)c(F)c1
InChIInChI=1S/C13H9Br2FN2O2/c14-9-2-1-8(13(5-9)18(19)20)7-17-10-3-4-11(15)12(16)6-10/h1-6,17H,7H2
InChIKeyFJYCIFMTZZEDSZ-UHFFFAOYSA-N
XLogP4.87
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.03
LogP ≤ 54.87
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-nitrophenyl)methyl]-4-fluoro-3-methoxyaniline
CID 114838325
4-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-2,5-difluoroaniline
CID 107609833
N-[(4-bromo-2-nitrophenyl)methyl]-4-methylaniline
CID 114381023
3-bromo-N-[(5-bromo-2-nitrophenyl)methyl]-4-fluoroaniline
CID 104775794
N-[(4-bromo-2-nitrophenyl)methyl]-2,3,5-trifluoroaniline
CID 114381283
N-[(4-bromo-2-nitrophenyl)methyl]-2-fluoroaniline
CID 114381000
5-[(4-bromo-2-nitrophenyl)methylamino]-2-methylphenol
CID 107700650
4-[(4-bromo-2-nitrophenyl)methylamino]benzoic acid
CID 114385557
1-bromo-4-[(4-bromo-2-nitrophenyl)methoxy]-2-fluorobenzene
CID 114381636
2,4-dibromo-N-[(4-bromo-2-nitrophenyl)methyl]aniline
CID 114381168
4-bromo-N-[(2-fluorophenyl)methyl]-3-nitroaniline
CID 79768219
3-bromo-N-[(4-bromo-3-fluorophenyl)methyl]-4-nitroaniline
CID 82862201

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-3-fluoroaniline?
The IUPAC name of 4-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-3-fluoroaniline (CID 114381370) is 4-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-3-fluoroaniline.
What is the SMILES notation for 4-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-3-fluoroaniline?
The canonical SMILES for 4-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-3-fluoroaniline is O=[N+]([O-])c1cc(Br)ccc1CNc1ccc(Br)c(F)c1.
What is the InChIKey of 4-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-3-fluoroaniline?
The InChIKey is FJYCIFMTZZEDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2FN2O2/c14-9-2-1-8(13(5-9)18(19)20)7-17-10-3-4-11(15)12(16)6-10/h1-6,17H,7H2.
What are the key properties of 4-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-3-fluoroaniline?
4-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-3-fluoroaniline has a molecular weight of 404.03 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-3-fluoroaniline is sourced from PubChem (CID 114381370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).