5-bromo-4-N-[(2-fluorophenyl)methyl]pyridine-3,4-diamine

C12H11BrFN3 — CID 103517563

IUPAC5-bromo-4-N-[(2-fluorophenyl)methyl]pyridine-3,4-diamine
SMILESNc1cncc(Br)c1NCc1ccccc1F
InChIInChI=1S/C12H11BrFN3/c13-9-6-16-7-11(15)12(9)17-5-8-3-1-2-4-10(8)14/h1-4,6-7H,5,15H2,(H,16,17)
InChIKeyCWWBVNYBAYUOJA-UHFFFAOYSA-N
MW296.14 g/mol
LogP3.18
Rot. Bonds3

About 5-bromo-4-N-[(2-fluorophenyl)methyl]pyridine-3,4-diamine

5-bromo-4-N-[(2-fluorophenyl)methyl]pyridine-3,4-diamine (PubChem CID 103517563) has the molecular formula C12H11BrFN3 and a molecular weight of 296.14 g/mol. Its IUPAC name is 5-bromo-4-N-[(2-fluorophenyl)methyl]pyridine-3,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-[(2-fluorophenyl)methyl]pyridine-3,4-diamine
PubChem CID103517563
Molecular FormulaC12H11BrFN3
Molecular Weight296.14 g/mol
Exact Mass295.01
IUPAC Name5-bromo-4-N-[(2-fluorophenyl)methyl]pyridine-3,4-diamine
SMILESNc1cncc(Br)c1NCc1ccccc1F
InChIInChI=1S/C12H11BrFN3/c13-9-6-16-7-11(15)12(9)17-5-8-3-1-2-4-10(8)14/h1-4,6-7H,5,15H2,(H,16,17)
InChIKeyCWWBVNYBAYUOJA-UHFFFAOYSA-N
XLogP3.18
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.14
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-[(2-fluorophenyl)methyl]pyridine-3,4-diamine?
The IUPAC name of 5-bromo-4-N-[(2-fluorophenyl)methyl]pyridine-3,4-diamine (CID 103517563) is 5-bromo-4-N-[(2-fluorophenyl)methyl]pyridine-3,4-diamine.
What is the SMILES notation for 5-bromo-4-N-[(2-fluorophenyl)methyl]pyridine-3,4-diamine?
The canonical SMILES for 5-bromo-4-N-[(2-fluorophenyl)methyl]pyridine-3,4-diamine is Nc1cncc(Br)c1NCc1ccccc1F.
What is the InChIKey of 5-bromo-4-N-[(2-fluorophenyl)methyl]pyridine-3,4-diamine?
The InChIKey is CWWBVNYBAYUOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN3/c13-9-6-16-7-11(15)12(9)17-5-8-3-1-2-4-10(8)14/h1-4,6-7H,5,15H2,(H,16,17).
What are the key properties of 5-bromo-4-N-[(2-fluorophenyl)methyl]pyridine-3,4-diamine?
5-bromo-4-N-[(2-fluorophenyl)methyl]pyridine-3,4-diamine has a molecular weight of 296.14 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-[(2-fluorophenyl)methyl]pyridine-3,4-diamine is sourced from PubChem (CID 103517563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).