2-bromo-3-fluoro-4-[(2-methyl-3-pyridinyl)amino]benzonitrile

C13H9BrFN3 — CID 107533809

IUPAC2-bromo-3-fluoro-4-[(2-methyl-3-pyridinyl)amino]benzonitrile
SMILESCc1ncccc1Nc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C13H9BrFN3/c1-8-10(3-2-6-17-8)18-11-5-4-9(7-16)12(14)13(11)15/h2-6,18H,1H3
InChIKeyGUIDPAIVZBRWJS-UHFFFAOYSA-N
MW306.14 g/mol
LogP3.91
Rot. Bonds2

About 2-bromo-3-fluoro-4-[(2-methyl-3-pyridinyl)amino]benzonitrile

2-bromo-3-fluoro-4-[(2-methyl-3-pyridinyl)amino]benzonitrile (PubChem CID 107533809) has the molecular formula C13H9BrFN3 and a molecular weight of 306.14 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[(2-methyl-3-pyridinyl)amino]benzonitrile.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[(2-methyl-3-pyridinyl)amino]benzonitrile
PubChem CID107533809
Molecular FormulaC13H9BrFN3
Molecular Weight306.14 g/mol
Exact Mass305.00
IUPAC Name2-bromo-3-fluoro-4-[(2-methyl-3-pyridinyl)amino]benzonitrile
SMILESCc1ncccc1Nc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C13H9BrFN3/c1-8-10(3-2-6-17-8)18-11-5-4-9(7-16)12(14)13(11)15/h2-6,18H,1H3
InChIKeyGUIDPAIVZBRWJS-UHFFFAOYSA-N
XLogP3.91
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.14
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-[(2-methyl-3-pyridinyl)amino]benzonitrile?
The IUPAC name of 2-bromo-3-fluoro-4-[(2-methyl-3-pyridinyl)amino]benzonitrile (CID 107533809) is 2-bromo-3-fluoro-4-[(2-methyl-3-pyridinyl)amino]benzonitrile.
What is the SMILES notation for 2-bromo-3-fluoro-4-[(2-methyl-3-pyridinyl)amino]benzonitrile?
The canonical SMILES for 2-bromo-3-fluoro-4-[(2-methyl-3-pyridinyl)amino]benzonitrile is Cc1ncccc1Nc1ccc(C#N)c(Br)c1F.
What is the InChIKey of 2-bromo-3-fluoro-4-[(2-methyl-3-pyridinyl)amino]benzonitrile?
The InChIKey is GUIDPAIVZBRWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFN3/c1-8-10(3-2-6-17-8)18-11-5-4-9(7-16)12(14)13(11)15/h2-6,18H,1H3.
What are the key properties of 2-bromo-3-fluoro-4-[(2-methyl-3-pyridinyl)amino]benzonitrile?
2-bromo-3-fluoro-4-[(2-methyl-3-pyridinyl)amino]benzonitrile has a molecular weight of 306.14 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-[(2-methyl-3-pyridinyl)amino]benzonitrile is sourced from PubChem (CID 107533809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).