3-bromo-N-[(4-fluorophenyl)methyl]-5-nitropyridin-2-amine

C12H9BrFN3O2 — CID 79534423

IUPAC3-bromo-N-[(4-fluorophenyl)methyl]-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1cnc(NCc2ccc(F)cc2)c(Br)c1
InChIInChI=1S/C12H9BrFN3O2/c13-11-5-10(17(18)19)7-16-12(11)15-6-8-1-3-9(14)4-2-8/h1-5,7H,6H2,(H,15,16)
InChIKeyJUYYJANYOIKMIH-UHFFFAOYSA-N
MW326.13 g/mol
LogP3.50
Rot. Bonds4

About 3-bromo-N-[(4-fluorophenyl)methyl]-5-nitropyridin-2-amine

3-bromo-N-[(4-fluorophenyl)methyl]-5-nitropyridin-2-amine (PubChem CID 79534423) has the molecular formula C12H9BrFN3O2 and a molecular weight of 326.13 g/mol. Its IUPAC name is 3-bromo-N-[(4-fluorophenyl)methyl]-5-nitropyridin-2-amine.

Molecular Properties

Compound Name3-bromo-N-[(4-fluorophenyl)methyl]-5-nitropyridin-2-amine
PubChem CID79534423
Molecular FormulaC12H9BrFN3O2
Molecular Weight326.13 g/mol
Exact Mass324.99
IUPAC Name3-bromo-N-[(4-fluorophenyl)methyl]-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1cnc(NCc2ccc(F)cc2)c(Br)c1
InChIInChI=1S/C12H9BrFN3O2/c13-11-5-10(17(18)19)7-16-12(11)15-6-8-1-3-9(14)4-2-8/h1-5,7H,6H2,(H,15,16)
InChIKeyJUYYJANYOIKMIH-UHFFFAOYSA-N
XLogP3.50
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.13
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[4-(aminomethyl)phenyl]methyl]-3-bromo-5-nitropyridin-2-amine
CID 81090772
2-[(2-bromo-5-fluorophenyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 60968029
N-[[2-(aminomethyl)phenyl]methyl]-3-bromo-5-nitropyridin-2-amine
CID 79535255
3-methyl-5-nitro-N-[(4-nitrophenyl)methyl]pyridin-2-amine
CID 62475677
1-[(3-bromo-5-nitro-2-pyridinyl)amino]-2-methylpropan-2-ol
CID 79535072
N-[[4-(difluoromethyl)phenyl]methyl]-3-methyl-5-nitropyridin-2-amine
CID 133474672
3-bromo-N-tert-butyl-5-nitropyridin-2-amine
CID 82488870
2-[(4-cyanophenyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 60964527
3-bromo-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitropyridin-2-amine
CID 79534435
3-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-nitropyridin-2-amine
CID 79534428
5-bromo-4-fluoro-N-[(4-fluorophenyl)methyl]-2-nitroaniline
CID 116736904
N-benzyl-3-methyl-5-nitropyridin-2-amine
CID 58926720

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(4-fluorophenyl)methyl]-5-nitropyridin-2-amine?
The IUPAC name of 3-bromo-N-[(4-fluorophenyl)methyl]-5-nitropyridin-2-amine (CID 79534423) is 3-bromo-N-[(4-fluorophenyl)methyl]-5-nitropyridin-2-amine.
What is the SMILES notation for 3-bromo-N-[(4-fluorophenyl)methyl]-5-nitropyridin-2-amine?
The canonical SMILES for 3-bromo-N-[(4-fluorophenyl)methyl]-5-nitropyridin-2-amine is O=[N+]([O-])c1cnc(NCc2ccc(F)cc2)c(Br)c1.
What is the InChIKey of 3-bromo-N-[(4-fluorophenyl)methyl]-5-nitropyridin-2-amine?
The InChIKey is JUYYJANYOIKMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFN3O2/c13-11-5-10(17(18)19)7-16-12(11)15-6-8-1-3-9(14)4-2-8/h1-5,7H,6H2,(H,15,16).
What are the key properties of 3-bromo-N-[(4-fluorophenyl)methyl]-5-nitropyridin-2-amine?
3-bromo-N-[(4-fluorophenyl)methyl]-5-nitropyridin-2-amine has a molecular weight of 326.13 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(4-fluorophenyl)methyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 79534423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).