4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-2,5-difluoroaniline

C13H8Br2F2N2O2 — CID 107611194

IUPAC4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-2,5-difluoroaniline
SMILESO=[N+]([O-])c1ccc(CNc2cc(F)c(Br)cc2F)c(Br)c1
InChIInChI=1S/C13H8Br2F2N2O2/c14-9-3-8(19(20)21)2-1-7(9)6-18-13-5-11(16)10(15)4-12(13)17/h1-5,18H,6H2
InChIKeyKBUBCGGTXHJGTE-UHFFFAOYSA-N
MW422.02 g/mol
LogP5.01
Rot. Bonds4

About 4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-2,5-difluoroaniline

4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-2,5-difluoroaniline (PubChem CID 107611194) 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]-2,5-difluoroaniline.

Molecular Properties

Compound Name4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-2,5-difluoroaniline
PubChem CID107611194
Molecular FormulaC13H8Br2F2N2O2
Molecular Weight422.02 g/mol
Exact Mass419.89
IUPAC Name4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-2,5-difluoroaniline
SMILESO=[N+]([O-])c1ccc(CNc2cc(F)c(Br)cc2F)c(Br)c1
InChIInChI=1S/C13H8Br2F2N2O2/c14-9-3-8(19(20)21)2-1-7(9)6-18-13-5-11(16)10(15)4-12(13)17/h1-5,18H,6H2
InChIKeyKBUBCGGTXHJGTE-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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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-[(4-bromo-2-nitrophenyl)methyl]-2,5-difluoroaniline
CID 107609833
4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-2,6-difluoroaniline
CID 65468429
N-[(2-bromo-4-nitrophenyl)methyl]-2-ethylaniline
CID 60792155
N-[(2-bromo-4-nitrophenyl)methyl]-4-chloroaniline
CID 60791048
2-bromo-N-[(2-bromophenyl)methyl]-4-nitroaniline
CID 43742303
4-bromo-N-[(2-bromophenyl)methyl]-5-fluoro-2-nitroaniline
CID 66111644
2-[(2-bromo-4-nitrophenyl)methylamino]benzonitrile
CID 60791049
4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-3,5-dimethylaniline
CID 107573669
N-[(2-bromo-4-nitrophenyl)methyl]-2,3-dichloroaniline
CID 60791051
2-bromo-N-[(2,4-dichlorophenyl)methyl]-4-nitroaniline
CID 43742260
N-[(4-chloro-2-fluorophenyl)methyl]-2-fluoro-4-nitroaniline
CID 114842224
4-[(2-fluoro-5-nitroanilino)methyl]benzene-1,3-diol
CID 43719100

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-2,5-difluoroaniline?
The IUPAC name of 4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-2,5-difluoroaniline (CID 107611194) is 4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-2,5-difluoroaniline.
What is the SMILES notation for 4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-2,5-difluoroaniline?
The canonical SMILES for 4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-2,5-difluoroaniline is O=[N+]([O-])c1ccc(CNc2cc(F)c(Br)cc2F)c(Br)c1.
What is the InChIKey of 4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-2,5-difluoroaniline?
The InChIKey is KBUBCGGTXHJGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br2F2N2O2/c14-9-3-8(19(20)21)2-1-7(9)6-18-13-5-11(16)10(15)4-12(13)17/h1-5,18H,6H2.
What are the key properties of 4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-2,5-difluoroaniline?
4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-2,5-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]-2,5-difluoroaniline is sourced from PubChem (CID 107611194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).