4-bromo-N-[(2-bromophenyl)methyl]-5-fluoro-2-nitroaniline

C13H9Br2FN2O2 — CID 66111644

IUPAC4-bromo-N-[(2-bromophenyl)methyl]-5-fluoro-2-nitroaniline
SMILESO=[N+]([O-])c1cc(Br)c(F)cc1NCc1ccccc1Br
InChIInChI=1S/C13H9Br2FN2O2/c14-9-4-2-1-3-8(9)7-17-12-6-11(16)10(15)5-13(12)18(19)20/h1-6,17H,7H2
InChIKeySMOUPVFZXFEOMX-UHFFFAOYSA-N
MW404.03 g/mol
LogP4.87
Rot. Bonds4

About 4-bromo-N-[(2-bromophenyl)methyl]-5-fluoro-2-nitroaniline

4-bromo-N-[(2-bromophenyl)methyl]-5-fluoro-2-nitroaniline (PubChem CID 66111644) has the molecular formula C13H9Br2FN2O2 and a molecular weight of 404.03 g/mol. Its IUPAC name is 4-bromo-N-[(2-bromophenyl)methyl]-5-fluoro-2-nitroaniline.

Molecular Properties

Compound Name4-bromo-N-[(2-bromophenyl)methyl]-5-fluoro-2-nitroaniline
PubChem CID66111644
Molecular FormulaC13H9Br2FN2O2
Molecular Weight404.03 g/mol
Exact Mass401.90
IUPAC Name4-bromo-N-[(2-bromophenyl)methyl]-5-fluoro-2-nitroaniline
SMILESO=[N+]([O-])c1cc(Br)c(F)cc1NCc1ccccc1Br
InChIInChI=1S/C13H9Br2FN2O2/c14-9-4-2-1-3-8(9)7-17-12-6-11(16)10(15)5-13(12)18(19)20/h1-6,17H,7H2
InChIKeySMOUPVFZXFEOMX-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

N-[(2-bromophenyl)methyl]-2-fluoro-6-nitroaniline
CID 81309795
4-bromo-N-[(5-bromothiophen-2-yl)methyl]-5-fluoro-2-nitroaniline
CID 66111835
N-[(2-bromophenyl)methyl]-2,3-difluoro-6-nitroaniline
CID 62534012
4-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-2,5-difluoroaniline
CID 107609833
2-(4-bromo-5-fluoro-2-nitroanilino)-1-phenylethanol
CID 66111249
N-[(2-bromo-5-fluorophenyl)methyl]-5-fluoro-4-iodo-2-nitroaniline
CID 66100038
2-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107348863
5-bromo-4-fluoro-N-[(4-fluorophenyl)methyl]-2-nitroaniline
CID 116736904
4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-2,5-difluoroaniline
CID 107611194
2-bromo-N-[(2-bromophenyl)methyl]-4-nitroaniline
CID 43742303
5-bromo-2-fluoro-N-[(2-nitrophenyl)methyl]aniline
CID 43555271
4-bromo-5-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-2-nitroaniline
CID 66110672

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2-bromophenyl)methyl]-5-fluoro-2-nitroaniline?
The IUPAC name of 4-bromo-N-[(2-bromophenyl)methyl]-5-fluoro-2-nitroaniline (CID 66111644) is 4-bromo-N-[(2-bromophenyl)methyl]-5-fluoro-2-nitroaniline.
What is the SMILES notation for 4-bromo-N-[(2-bromophenyl)methyl]-5-fluoro-2-nitroaniline?
The canonical SMILES for 4-bromo-N-[(2-bromophenyl)methyl]-5-fluoro-2-nitroaniline is O=[N+]([O-])c1cc(Br)c(F)cc1NCc1ccccc1Br.
What is the InChIKey of 4-bromo-N-[(2-bromophenyl)methyl]-5-fluoro-2-nitroaniline?
The InChIKey is SMOUPVFZXFEOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2FN2O2/c14-9-4-2-1-3-8(9)7-17-12-6-11(16)10(15)5-13(12)18(19)20/h1-6,17H,7H2.
What are the key properties of 4-bromo-N-[(2-bromophenyl)methyl]-5-fluoro-2-nitroaniline?
4-bromo-N-[(2-bromophenyl)methyl]-5-fluoro-2-nitroaniline 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 4-bromo-N-[(2-bromophenyl)methyl]-5-fluoro-2-nitroaniline is sourced from PubChem (CID 66111644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).