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

C12H10BrF2N3 — CID 138522249

IUPAC5-bromo-3-N-[(3,5-difluorophenyl)methyl]pyridine-2,3-diamine
SMILESNc1ncc(Br)cc1NCc1cc(F)cc(F)c1
InChIInChI=1S/C12H10BrF2N3/c13-8-3-11(12(16)18-6-8)17-5-7-1-9(14)4-10(15)2-7/h1-4,6,17H,5H2,(H2,16,18)
InChIKeyYJAVLOSRARQMSD-UHFFFAOYSA-N
MW314.13 g/mol
LogP3.32
Rot. Bonds3

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

5-bromo-3-N-[(3,5-difluorophenyl)methyl]pyridine-2,3-diamine (PubChem CID 138522249) has the molecular formula C12H10BrF2N3 and a molecular weight of 314.13 g/mol. Its IUPAC name is 5-bromo-3-N-[(3,5-difluorophenyl)methyl]pyridine-2,3-diamine.

Molecular Properties

Compound Name5-bromo-3-N-[(3,5-difluorophenyl)methyl]pyridine-2,3-diamine
PubChem CID138522249
Molecular FormulaC12H10BrF2N3
Molecular Weight314.13 g/mol
Exact Mass313.00
IUPAC Name5-bromo-3-N-[(3,5-difluorophenyl)methyl]pyridine-2,3-diamine
SMILESNc1ncc(Br)cc1NCc1cc(F)cc(F)c1
InChIInChI=1S/C12H10BrF2N3/c13-8-3-11(12(16)18-6-8)17-5-7-1-9(14)4-10(15)2-7/h1-4,6,17H,5H2,(H2,16,18)
InChIKeyYJAVLOSRARQMSD-UHFFFAOYSA-N
XLogP3.32
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.13
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-N-[(3,5-difluorophenyl)methyl]pyridine-2,3-diamine?
The IUPAC name of 5-bromo-3-N-[(3,5-difluorophenyl)methyl]pyridine-2,3-diamine (CID 138522249) is 5-bromo-3-N-[(3,5-difluorophenyl)methyl]pyridine-2,3-diamine.
What is the SMILES notation for 5-bromo-3-N-[(3,5-difluorophenyl)methyl]pyridine-2,3-diamine?
The canonical SMILES for 5-bromo-3-N-[(3,5-difluorophenyl)methyl]pyridine-2,3-diamine is Nc1ncc(Br)cc1NCc1cc(F)cc(F)c1.
What is the InChIKey of 5-bromo-3-N-[(3,5-difluorophenyl)methyl]pyridine-2,3-diamine?
The InChIKey is YJAVLOSRARQMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF2N3/c13-8-3-11(12(16)18-6-8)17-5-7-1-9(14)4-10(15)2-7/h1-4,6,17H,5H2,(H2,16,18).
What are the key properties of 5-bromo-3-N-[(3,5-difluorophenyl)methyl]pyridine-2,3-diamine?
5-bromo-3-N-[(3,5-difluorophenyl)methyl]pyridine-2,3-diamine has a molecular weight of 314.13 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-N-[(3,5-difluorophenyl)methyl]pyridine-2,3-diamine is sourced from PubChem (CID 138522249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).