3-[(4-bromophenyl)methyl]-2-fluoro-6-nitroaniline

C13H10BrFN2O2 — CID 86700483

IUPAC3-[(4-bromophenyl)methyl]-2-fluoro-6-nitroaniline
SMILESNc1c([N+](=O)[O-])ccc(Cc2ccc(Br)cc2)c1F
InChIInChI=1S/C13H10BrFN2O2/c14-10-4-1-8(2-5-10)7-9-3-6-11(17(18)19)13(16)12(9)15/h1-6H,7,16H2
InChIKeyKPVSOGYZLNSJCZ-UHFFFAOYSA-N
MW325.14 g/mol
LogP3.67
Rot. Bonds3

About 3-[(4-bromophenyl)methyl]-2-fluoro-6-nitroaniline

3-[(4-bromophenyl)methyl]-2-fluoro-6-nitroaniline (PubChem CID 86700483) has the molecular formula C13H10BrFN2O2 and a molecular weight of 325.14 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methyl]-2-fluoro-6-nitroaniline.

Molecular Properties

Compound Name3-[(4-bromophenyl)methyl]-2-fluoro-6-nitroaniline
PubChem CID86700483
Molecular FormulaC13H10BrFN2O2
Molecular Weight325.14 g/mol
Exact Mass323.99
IUPAC Name3-[(4-bromophenyl)methyl]-2-fluoro-6-nitroaniline
SMILESNc1c([N+](=O)[O-])ccc(Cc2ccc(Br)cc2)c1F
InChIInChI=1S/C13H10BrFN2O2/c14-10-4-1-8(2-5-10)7-9-3-6-11(17(18)19)13(16)12(9)15/h1-6H,7,16H2
InChIKeyKPVSOGYZLNSJCZ-UHFFFAOYSA-N
XLogP3.67
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.14
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 3-[(4-bromophenyl)methyl]-2-fluoro-6-nitroaniline?
The IUPAC name of 3-[(4-bromophenyl)methyl]-2-fluoro-6-nitroaniline (CID 86700483) is 3-[(4-bromophenyl)methyl]-2-fluoro-6-nitroaniline.
What is the SMILES notation for 3-[(4-bromophenyl)methyl]-2-fluoro-6-nitroaniline?
The canonical SMILES for 3-[(4-bromophenyl)methyl]-2-fluoro-6-nitroaniline is Nc1c([N+](=O)[O-])ccc(Cc2ccc(Br)cc2)c1F.
What is the InChIKey of 3-[(4-bromophenyl)methyl]-2-fluoro-6-nitroaniline?
The InChIKey is KPVSOGYZLNSJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2O2/c14-10-4-1-8(2-5-10)7-9-3-6-11(17(18)19)13(16)12(9)15/h1-6H,7,16H2.
What are the key properties of 3-[(4-bromophenyl)methyl]-2-fluoro-6-nitroaniline?
3-[(4-bromophenyl)methyl]-2-fluoro-6-nitroaniline has a molecular weight of 325.14 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methyl]-2-fluoro-6-nitroaniline is sourced from PubChem (CID 86700483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).