2-N-(2-bromo-6-fluorophenyl)-6-ethoxypyridine-2,5-diamine

C13H13BrFN3O — CID 107596678

IUPAC2-N-(2-bromo-6-fluorophenyl)-6-ethoxypyridine-2,5-diamine
SMILESCCOc1nc(Nc2c(F)cccc2Br)ccc1N
InChIInChI=1S/C13H13BrFN3O/c1-2-19-13-10(16)6-7-11(18-13)17-12-8(14)4-3-5-9(12)15/h3-7H,2,16H2,1H3,(H,17,18)
InChIKeyXQIMVZNWRMATEV-UHFFFAOYSA-N
MW326.17 g/mol
LogP3.71
Rot. Bonds4

About 2-N-(2-bromo-6-fluorophenyl)-6-ethoxypyridine-2,5-diamine

2-N-(2-bromo-6-fluorophenyl)-6-ethoxypyridine-2,5-diamine (PubChem CID 107596678) has the molecular formula C13H13BrFN3O and a molecular weight of 326.17 g/mol. Its IUPAC name is 2-N-(2-bromo-6-fluorophenyl)-6-ethoxypyridine-2,5-diamine.

Molecular Properties

Compound Name2-N-(2-bromo-6-fluorophenyl)-6-ethoxypyridine-2,5-diamine
PubChem CID107596678
Molecular FormulaC13H13BrFN3O
Molecular Weight326.17 g/mol
Exact Mass325.02
IUPAC Name2-N-(2-bromo-6-fluorophenyl)-6-ethoxypyridine-2,5-diamine
SMILESCCOc1nc(Nc2c(F)cccc2Br)ccc1N
InChIInChI=1S/C13H13BrFN3O/c1-2-19-13-10(16)6-7-11(18-13)17-12-8(14)4-3-5-9(12)15/h3-7H,2,16H2,1H3,(H,17,18)
InChIKeyXQIMVZNWRMATEV-UHFFFAOYSA-N
XLogP3.71
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.17
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-bromo-6-fluorophenyl)-6-ethoxypyridine-2,5-diamine?
The IUPAC name of 2-N-(2-bromo-6-fluorophenyl)-6-ethoxypyridine-2,5-diamine (CID 107596678) is 2-N-(2-bromo-6-fluorophenyl)-6-ethoxypyridine-2,5-diamine.
What is the SMILES notation for 2-N-(2-bromo-6-fluorophenyl)-6-ethoxypyridine-2,5-diamine?
The canonical SMILES for 2-N-(2-bromo-6-fluorophenyl)-6-ethoxypyridine-2,5-diamine is CCOc1nc(Nc2c(F)cccc2Br)ccc1N.
What is the InChIKey of 2-N-(2-bromo-6-fluorophenyl)-6-ethoxypyridine-2,5-diamine?
The InChIKey is XQIMVZNWRMATEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN3O/c1-2-19-13-10(16)6-7-11(18-13)17-12-8(14)4-3-5-9(12)15/h3-7H,2,16H2,1H3,(H,17,18).
What are the key properties of 2-N-(2-bromo-6-fluorophenyl)-6-ethoxypyridine-2,5-diamine?
2-N-(2-bromo-6-fluorophenyl)-6-ethoxypyridine-2,5-diamine has a molecular weight of 326.17 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-bromo-6-fluorophenyl)-6-ethoxypyridine-2,5-diamine is sourced from PubChem (CID 107596678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).