4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-2,6-difluoroaniline

C13H8Br2F2N2O2 — CID 65468429

IUPAC4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-2,6-difluoroaniline
SMILESO=[N+]([O-])c1ccc(CNc2c(F)cc(Br)cc2F)c(Br)c1
InChIInChI=1S/C13H8Br2F2N2O2/c14-8-3-11(16)13(12(17)4-8)18-6-7-1-2-9(19(20)21)5-10(7)15/h1-5,18H,6H2
InChIKeyDQPOLHOXVTVPGZ-UHFFFAOYSA-N
MW422.02 g/mol
LogP5.01
Rot. Bonds4

About 4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-2,6-difluoroaniline

4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-2,6-difluoroaniline (PubChem CID 65468429) has the molecular formula C13H8Br2F2N2O2 and a molecular weight of 422.02 g/mol. Its IUPAC name is 4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-2,6-difluoroaniline.

Molecular Properties

Compound Name4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-2,6-difluoroaniline
PubChem CID65468429
Molecular FormulaC13H8Br2F2N2O2
Molecular Weight422.02 g/mol
Exact Mass419.89
IUPAC Name4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-2,6-difluoroaniline
SMILESO=[N+]([O-])c1ccc(CNc2c(F)cc(Br)cc2F)c(Br)c1
InChIInChI=1S/C13H8Br2F2N2O2/c14-8-3-11(16)13(12(17)4-8)18-6-7-1-2-9(19(20)21)5-10(7)15/h1-5,18H,6H2
InChIKeyDQPOLHOXVTVPGZ-UHFFFAOYSA-N
XLogP5.01
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.02
LogP ≤ 55.01
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

4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-2,5-difluoroaniline
CID 107611194
4-bromo-N-[(2-bromo-4-fluorophenyl)methyl]-2,6-difluoroaniline
CID 65469956
N-[(2-bromo-4-nitrophenyl)methyl]-4-chloroaniline
CID 60791048
4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-3,5-dimethylaniline
CID 107573669
2-bromo-1-(bromomethyl)-4-nitrobenzene
CID 14644718
N-[(2-bromo-4-nitrophenyl)methyl]propan-1-amine
CID 60790578
N-[(2-bromo-4-nitrophenyl)methyl]-2-ethylaniline
CID 60792155
2-bromo-6-chloro-N-[(2-chloro-4-nitrophenyl)methyl]-4-fluoroaniline
CID 107611307
2-bromo-N-[(2-bromophenyl)methyl]-4-nitroaniline
CID 43742303
N-[(2-bromo-4-nitrophenyl)methyl]-2,2,3,3-tetramethylcyclopropan-1-amine
CID 79359132
4-[(2-fluoro-5-nitroanilino)methyl]benzene-1,3-diol
CID 43719100
2-[(2-bromo-4-nitrophenyl)methylamino]benzonitrile
CID 60791049

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-2,6-difluoroaniline?
The IUPAC name of 4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-2,6-difluoroaniline (CID 65468429) is 4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-2,6-difluoroaniline.
What is the SMILES notation for 4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-2,6-difluoroaniline?
The canonical SMILES for 4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-2,6-difluoroaniline is O=[N+]([O-])c1ccc(CNc2c(F)cc(Br)cc2F)c(Br)c1.
What is the InChIKey of 4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-2,6-difluoroaniline?
The InChIKey is DQPOLHOXVTVPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br2F2N2O2/c14-8-3-11(16)13(12(17)4-8)18-6-7-1-2-9(19(20)21)5-10(7)15/h1-5,18H,6H2.
What are the key properties of 4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-2,6-difluoroaniline?
4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-2,6-difluoroaniline has a molecular weight of 422.02 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-2,6-difluoroaniline is sourced from PubChem (CID 65468429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).