N-benzyl-4-bromo-5-fluoro-2-nitroaniline

C13H10BrFN2O2 — CID 54759081

IUPACN-benzyl-4-bromo-5-fluoro-2-nitroaniline
SMILESO=[N+]([O-])c1cc(Br)c(F)cc1NCc1ccccc1
InChIInChI=1S/C13H10BrFN2O2/c14-10-6-13(17(18)19)12(7-11(10)15)16-8-9-4-2-1-3-5-9/h1-7,16H,8H2
InChIKeyVYYWWISQACSPII-UHFFFAOYSA-N
MW325.14 g/mol
LogP4.11
Rot. Bonds4

About N-benzyl-4-bromo-5-fluoro-2-nitroaniline

N-benzyl-4-bromo-5-fluoro-2-nitroaniline (PubChem CID 54759081) has the molecular formula C13H10BrFN2O2 and a molecular weight of 325.14 g/mol. Its IUPAC name is N-benzyl-4-bromo-5-fluoro-2-nitroaniline.

Molecular Properties

Compound NameN-benzyl-4-bromo-5-fluoro-2-nitroaniline
PubChem CID54759081
Molecular FormulaC13H10BrFN2O2
Molecular Weight325.14 g/mol
Exact Mass323.99
IUPAC NameN-benzyl-4-bromo-5-fluoro-2-nitroaniline
SMILESO=[N+]([O-])c1cc(Br)c(F)cc1NCc1ccccc1
InChIInChI=1S/C13H10BrFN2O2/c14-10-6-13(17(18)19)12(7-11(10)15)16-8-9-4-2-1-3-5-9/h1-7,16H,8H2
InChIKeyVYYWWISQACSPII-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 N-benzyl-4-bromo-5-fluoro-2-nitroaniline?
The IUPAC name of N-benzyl-4-bromo-5-fluoro-2-nitroaniline (CID 54759081) is N-benzyl-4-bromo-5-fluoro-2-nitroaniline.
What is the SMILES notation for N-benzyl-4-bromo-5-fluoro-2-nitroaniline?
The canonical SMILES for N-benzyl-4-bromo-5-fluoro-2-nitroaniline is O=[N+]([O-])c1cc(Br)c(F)cc1NCc1ccccc1.
What is the InChIKey of N-benzyl-4-bromo-5-fluoro-2-nitroaniline?
The InChIKey is VYYWWISQACSPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2O2/c14-10-6-13(17(18)19)12(7-11(10)15)16-8-9-4-2-1-3-5-9/h1-7,16H,8H2.
What are the key properties of N-benzyl-4-bromo-5-fluoro-2-nitroaniline?
N-benzyl-4-bromo-5-fluoro-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 N-benzyl-4-bromo-5-fluoro-2-nitroaniline is sourced from PubChem (CID 54759081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).