2-bromo-4,6-difluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline

C13H8BrF3N2O2 — CID 43443621

IUPAC2-bromo-4,6-difluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1ccc(F)cc1CNc1c(F)cc(F)cc1Br
InChIInChI=1S/C13H8BrF3N2O2/c14-10-4-9(16)5-11(17)13(10)18-6-7-3-8(15)1-2-12(7)19(20)21/h1-5,18H,6H2
InChIKeyFLNWBRHSYYLJLM-UHFFFAOYSA-N
MW361.12 g/mol
LogP4.39
Rot. Bonds4

About 2-bromo-4,6-difluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline

2-bromo-4,6-difluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline (PubChem CID 43443621) has the molecular formula C13H8BrF3N2O2 and a molecular weight of 361.12 g/mol. Its IUPAC name is 2-bromo-4,6-difluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-4,6-difluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline
PubChem CID43443621
Molecular FormulaC13H8BrF3N2O2
Molecular Weight361.12 g/mol
Exact Mass359.97
IUPAC Name2-bromo-4,6-difluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1ccc(F)cc1CNc1c(F)cc(F)cc1Br
InChIInChI=1S/C13H8BrF3N2O2/c14-10-4-9(16)5-11(17)13(10)18-6-7-3-8(15)1-2-12(7)19(20)21/h1-5,18H,6H2
InChIKeyFLNWBRHSYYLJLM-UHFFFAOYSA-N
XLogP4.39
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.12
LogP ≤ 54.39
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'}

Analyze 2-bromo-4,6-difluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-N-[(2,5-difluorophenyl)methyl]-4,6-difluoroaniline
CID 43312818
2-bromo-N-[(2,4-difluorophenyl)methyl]-4,6-difluoroaniline
CID 43168292
4-fluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline
CID 43443560
N-[(5-fluoro-2-nitrophenyl)methyl]-2,6-dimethylaniline
CID 62332074
2-bromo-6-chloro-4-fluoro-N-[(2-nitrophenyl)methyl]aniline
CID 107610150
3,4-difluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline
CID 43443548
N-[(2-bromo-5-fluorophenyl)methyl]-5-fluoro-2-nitroaniline
CID 62376249
N-[(2,5-difluorophenyl)methyl]-1-(5-fluoro-2-nitrophenyl)methanamine
CID 63796050
N-[(5-bromo-2-fluorophenyl)methyl]-1-(5-fluoro-2-nitrophenyl)methanamine
CID 61301011
3-fluoro-N-[(5-fluoro-2-nitrophenyl)methyl]-4-methylaniline
CID 43443574
N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 43443488
2-bromo-4,6-difluoro-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 43775035

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4,6-difluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline?
The IUPAC name of 2-bromo-4,6-difluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline (CID 43443621) is 2-bromo-4,6-difluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline.
What is the SMILES notation for 2-bromo-4,6-difluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline?
The canonical SMILES for 2-bromo-4,6-difluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline is O=[N+]([O-])c1ccc(F)cc1CNc1c(F)cc(F)cc1Br.
What is the InChIKey of 2-bromo-4,6-difluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline?
The InChIKey is FLNWBRHSYYLJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF3N2O2/c14-10-4-9(16)5-11(17)13(10)18-6-7-3-8(15)1-2-12(7)19(20)21/h1-5,18H,6H2.
What are the key properties of 2-bromo-4,6-difluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline?
2-bromo-4,6-difluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline has a molecular weight of 361.12 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,6-difluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline is sourced from PubChem (CID 43443621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).