4-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-2-nitroaniline

C13H9BrClFN2O2 — CID 63450368

IUPAC4-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-2-nitroaniline
SMILESO=[N+]([O-])c1cc(Br)ccc1NCc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H9BrClFN2O2/c14-9-2-4-12(13(6-9)18(19)20)17-7-8-1-3-10(15)11(16)5-8/h1-6,17H,7H2
InChIKeyHVATZVUORVEOIV-UHFFFAOYSA-N
MW359.58 g/mol
LogP4.76
Rot. Bonds4

About 4-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-2-nitroaniline

4-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-2-nitroaniline (PubChem CID 63450368) has the molecular formula C13H9BrClFN2O2 and a molecular weight of 359.58 g/mol. Its IUPAC name is 4-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name4-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-2-nitroaniline
PubChem CID63450368
Molecular FormulaC13H9BrClFN2O2
Molecular Weight359.58 g/mol
Exact Mass357.95
IUPAC Name4-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-2-nitroaniline
SMILESO=[N+]([O-])c1cc(Br)ccc1NCc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H9BrClFN2O2/c14-9-2-4-12(13(6-9)18(19)20)17-7-8-1-3-10(15)11(16)5-8/h1-6,17H,7H2
InChIKeyHVATZVUORVEOIV-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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-2-nitroaniline?
The IUPAC name of 4-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-2-nitroaniline (CID 63450368) is 4-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-2-nitroaniline.
What is the SMILES notation for 4-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-2-nitroaniline?
The canonical SMILES for 4-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-2-nitroaniline is O=[N+]([O-])c1cc(Br)ccc1NCc1ccc(Cl)c(F)c1.
What is the InChIKey of 4-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-2-nitroaniline?
The InChIKey is HVATZVUORVEOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClFN2O2/c14-9-2-4-12(13(6-9)18(19)20)17-7-8-1-3-10(15)11(16)5-8/h1-6,17H,7H2.
What are the key properties of 4-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-2-nitroaniline?
4-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-2-nitroaniline 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 4-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-2-nitroaniline is sourced from PubChem (CID 63450368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).