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

C13H10BrFN2O2 — CID 24902991

IUPAC5-bromo-N-[(3-fluorophenyl)methyl]-2-nitroaniline
SMILESO=[N+]([O-])c1ccc(Br)cc1NCc1cccc(F)c1
InChIInChI=1S/C13H10BrFN2O2/c14-10-4-5-13(17(18)19)12(7-10)16-8-9-2-1-3-11(15)6-9/h1-7,16H,8H2
InChIKeyZKBBHQBAXLGVEB-UHFFFAOYSA-N
MW325.14 g/mol
LogP4.11
Rot. Bonds4

About 5-bromo-N-[(3-fluorophenyl)methyl]-2-nitroaniline

5-bromo-N-[(3-fluorophenyl)methyl]-2-nitroaniline (PubChem CID 24902991) has the molecular formula C13H10BrFN2O2 and a molecular weight of 325.14 g/mol. Its IUPAC name is 5-bromo-N-[(3-fluorophenyl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name5-bromo-N-[(3-fluorophenyl)methyl]-2-nitroaniline
PubChem CID24902991
Molecular FormulaC13H10BrFN2O2
Molecular Weight325.14 g/mol
Exact Mass323.99
IUPAC Name5-bromo-N-[(3-fluorophenyl)methyl]-2-nitroaniline
SMILESO=[N+]([O-])c1ccc(Br)cc1NCc1cccc(F)c1
InChIInChI=1S/C13H10BrFN2O2/c14-10-4-5-13(17(18)19)12(7-10)16-8-9-2-1-3-11(15)6-9/h1-7,16H,8H2
InChIKeyZKBBHQBAXLGVEB-UHFFFAOYSA-N
XLogP4.11
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.14
LogP ≤ 54.11
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 5-bromo-N-[(3-fluorophenyl)methyl]-2-nitroaniline?
The IUPAC name of 5-bromo-N-[(3-fluorophenyl)methyl]-2-nitroaniline (CID 24902991) is 5-bromo-N-[(3-fluorophenyl)methyl]-2-nitroaniline.
What is the SMILES notation for 5-bromo-N-[(3-fluorophenyl)methyl]-2-nitroaniline?
The canonical SMILES for 5-bromo-N-[(3-fluorophenyl)methyl]-2-nitroaniline is O=[N+]([O-])c1ccc(Br)cc1NCc1cccc(F)c1.
What is the InChIKey of 5-bromo-N-[(3-fluorophenyl)methyl]-2-nitroaniline?
The InChIKey is ZKBBHQBAXLGVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2O2/c14-10-4-5-13(17(18)19)12(7-10)16-8-9-2-1-3-11(15)6-9/h1-7,16H,8H2.
What are the key properties of 5-bromo-N-[(3-fluorophenyl)methyl]-2-nitroaniline?
5-bromo-N-[(3-fluorophenyl)methyl]-2-nitroaniline has a molecular weight of 325.14 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3-fluorophenyl)methyl]-2-nitroaniline is sourced from PubChem (CID 24902991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).