2,6-dibromo-N-[(3-fluoro-5-nitrophenyl)methyl]aniline

C13H9Br2FN2O2 — CID 107598763

IUPAC2,6-dibromo-N-[(3-fluoro-5-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1cc(F)cc(CNc2c(Br)cccc2Br)c1
InChIInChI=1S/C13H9Br2FN2O2/c14-11-2-1-3-12(15)13(11)17-7-8-4-9(16)6-10(5-8)18(19)20/h1-6,17H,7H2
InChIKeyUDSVWIGVYUPEII-UHFFFAOYSA-N
MW404.03 g/mol
LogP4.87
Rot. Bonds4

About 2,6-dibromo-N-[(3-fluoro-5-nitrophenyl)methyl]aniline

2,6-dibromo-N-[(3-fluoro-5-nitrophenyl)methyl]aniline (PubChem CID 107598763) has the molecular formula C13H9Br2FN2O2 and a molecular weight of 404.03 g/mol. Its IUPAC name is 2,6-dibromo-N-[(3-fluoro-5-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name2,6-dibromo-N-[(3-fluoro-5-nitrophenyl)methyl]aniline
PubChem CID107598763
Molecular FormulaC13H9Br2FN2O2
Molecular Weight404.03 g/mol
Exact Mass401.90
IUPAC Name2,6-dibromo-N-[(3-fluoro-5-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1cc(F)cc(CNc2c(Br)cccc2Br)c1
InChIInChI=1S/C13H9Br2FN2O2/c14-11-2-1-3-12(15)13(11)17-7-8-4-9(16)6-10(5-8)18(19)20/h1-6,17H,7H2
InChIKeyUDSVWIGVYUPEII-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

2,6-dibromo-N-[(3-methoxy-5-nitrophenyl)methyl]aniline
CID 107598994
4-bromo-2,3-dichloro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline
CID 107788816
N-[(3-bromo-5-nitrophenyl)methyl]-2,6-difluoroaniline
CID 103350543
3-[(2,6-dibromoanilino)methyl]-5-fluorophenol
CID 107597088
N-[(3-fluoro-5-nitrophenyl)methyl]-2,3-dimethylaniline
CID 115980289
(1S)-1-(2-bromophenyl)-N-[(3-fluoro-5-nitrophenyl)methyl]ethanamine
CID 103954477
5-bromo-2-chloro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline
CID 115980452
3-chloro-5-fluoro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline
CID 107364783
N-[(3-fluoro-5-nitrophenyl)methyl]-4-propan-2-ylaniline
CID 115980258
5-fluoro-2-[(3-fluoro-5-nitrophenyl)methylamino]benzonitrile
CID 115980553
N-[(3-bromo-5-nitrophenyl)methyl]-2-fluoroaniline
CID 103350497
3-chloro-N-[(3-fluoro-5-nitrophenyl)methyl]-4-methylaniline
CID 115980233

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-N-[(3-fluoro-5-nitrophenyl)methyl]aniline?
The IUPAC name of 2,6-dibromo-N-[(3-fluoro-5-nitrophenyl)methyl]aniline (CID 107598763) is 2,6-dibromo-N-[(3-fluoro-5-nitrophenyl)methyl]aniline.
What is the SMILES notation for 2,6-dibromo-N-[(3-fluoro-5-nitrophenyl)methyl]aniline?
The canonical SMILES for 2,6-dibromo-N-[(3-fluoro-5-nitrophenyl)methyl]aniline is O=[N+]([O-])c1cc(F)cc(CNc2c(Br)cccc2Br)c1.
What is the InChIKey of 2,6-dibromo-N-[(3-fluoro-5-nitrophenyl)methyl]aniline?
The InChIKey is UDSVWIGVYUPEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2FN2O2/c14-11-2-1-3-12(15)13(11)17-7-8-4-9(16)6-10(5-8)18(19)20/h1-6,17H,7H2.
What are the key properties of 2,6-dibromo-N-[(3-fluoro-5-nitrophenyl)methyl]aniline?
2,6-dibromo-N-[(3-fluoro-5-nitrophenyl)methyl]aniline 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 2,6-dibromo-N-[(3-fluoro-5-nitrophenyl)methyl]aniline is sourced from PubChem (CID 107598763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).