2-bromo-6-chloro-4-fluoro-N-[(2-nitrophenyl)methyl]aniline

C13H9BrClFN2O2 — CID 107610150

IUPAC2-bromo-6-chloro-4-fluoro-N-[(2-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1ccccc1CNc1c(Cl)cc(F)cc1Br
InChIInChI=1S/C13H9BrClFN2O2/c14-10-5-9(16)6-11(15)13(10)17-7-8-3-1-2-4-12(8)18(19)20/h1-6,17H,7H2
InChIKeyUXHSJADABOJVEZ-UHFFFAOYSA-N
MW359.58 g/mol
LogP4.76
Rot. Bonds4

About 2-bromo-6-chloro-4-fluoro-N-[(2-nitrophenyl)methyl]aniline

2-bromo-6-chloro-4-fluoro-N-[(2-nitrophenyl)methyl]aniline (PubChem CID 107610150) has the molecular formula C13H9BrClFN2O2 and a molecular weight of 359.58 g/mol. Its IUPAC name is 2-bromo-6-chloro-4-fluoro-N-[(2-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-6-chloro-4-fluoro-N-[(2-nitrophenyl)methyl]aniline
PubChem CID107610150
Molecular FormulaC13H9BrClFN2O2
Molecular Weight359.58 g/mol
Exact Mass357.95
IUPAC Name2-bromo-6-chloro-4-fluoro-N-[(2-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1ccccc1CNc1c(Cl)cc(F)cc1Br
InChIInChI=1S/C13H9BrClFN2O2/c14-10-5-9(16)6-11(15)13(10)17-7-8-3-1-2-4-12(8)18(19)20/h1-6,17H,7H2
InChIKeyUXHSJADABOJVEZ-UHFFFAOYSA-N
XLogP4.76
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.58
LogP ≤ 54.76
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-bromo-6-chloro-N-[(2-chloro-4-nitrophenyl)methyl]-4-fluoroaniline
CID 107611307
2-bromo-6-fluoro-N-[(2-nitrophenyl)methyl]aniline
CID 103741870
2-chloro-4,6-difluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107349390
2-bromo-4,6-difluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline
CID 43443621
N-[(2-bromophenyl)methyl]-2,6-dichloro-4-fluoroaniline
CID 83076808
4-bromo-2,6-dimethyl-N-[(2-nitrophenyl)methyl]aniline
CID 28596634
2-bromo-6-[(2-bromo-6-chloro-4-fluoroanilino)methyl]phenol
CID 107610553
2-bromo-6-chloro-N-[(2,4-difluorophenyl)methyl]-4-fluoroaniline
CID 107610595
N-[(2-bromophenyl)methyl]-2-fluoro-6-nitroaniline
CID 81309795
2,6-dichloro-4-fluoro-N-[(3-fluoro-4-nitrophenyl)methyl]aniline
CID 83078219
2-bromo-4-nitro-N-[(2-nitrophenyl)methyl]aniline
CID 43742189
N-[(2-chloro-5-fluorophenyl)methyl]-1-(2-nitrophenyl)methanamine
CID 102615632

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-chloro-4-fluoro-N-[(2-nitrophenyl)methyl]aniline?
The IUPAC name of 2-bromo-6-chloro-4-fluoro-N-[(2-nitrophenyl)methyl]aniline (CID 107610150) is 2-bromo-6-chloro-4-fluoro-N-[(2-nitrophenyl)methyl]aniline.
What is the SMILES notation for 2-bromo-6-chloro-4-fluoro-N-[(2-nitrophenyl)methyl]aniline?
The canonical SMILES for 2-bromo-6-chloro-4-fluoro-N-[(2-nitrophenyl)methyl]aniline is O=[N+]([O-])c1ccccc1CNc1c(Cl)cc(F)cc1Br.
What is the InChIKey of 2-bromo-6-chloro-4-fluoro-N-[(2-nitrophenyl)methyl]aniline?
The InChIKey is UXHSJADABOJVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClFN2O2/c14-10-5-9(16)6-11(15)13(10)17-7-8-3-1-2-4-12(8)18(19)20/h1-6,17H,7H2.
What are the key properties of 2-bromo-6-chloro-4-fluoro-N-[(2-nitrophenyl)methyl]aniline?
2-bromo-6-chloro-4-fluoro-N-[(2-nitrophenyl)methyl]aniline has a molecular weight of 359.58 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-chloro-4-fluoro-N-[(2-nitrophenyl)methyl]aniline is sourced from PubChem (CID 107610150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).