3-fluoro-4-[methyl(pyrazin-2-ylmethyl)amino]benzonitrile

C13H11FN4 — CID 133433914

IUPAC3-fluoro-4-[methyl(pyrazin-2-ylmethyl)amino]benzonitrile
SMILESCN(Cc1cnccn1)c1ccc(C#N)cc1F
InChIInChI=1S/C13H11FN4/c1-18(9-11-8-16-4-5-17-11)13-3-2-10(7-15)6-12(13)14/h2-6,8H,9H2,1H3
InChIKeyCTJDDAGNJDAKOL-UHFFFAOYSA-N
MW242.26 g/mol
LogP2.12
Rot. Bonds3

About 3-fluoro-4-[methyl(pyrazin-2-ylmethyl)amino]benzonitrile

3-fluoro-4-[methyl(pyrazin-2-ylmethyl)amino]benzonitrile (PubChem CID 133433914) has the molecular formula C13H11FN4 and a molecular weight of 242.26 g/mol. Its IUPAC name is 3-fluoro-4-[methyl(pyrazin-2-ylmethyl)amino]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[methyl(pyrazin-2-ylmethyl)amino]benzonitrile
PubChem CID133433914
Molecular FormulaC13H11FN4
Molecular Weight242.26 g/mol
Exact Mass242.10
IUPAC Name3-fluoro-4-[methyl(pyrazin-2-ylmethyl)amino]benzonitrile
SMILESCN(Cc1cnccn1)c1ccc(C#N)cc1F
InChIInChI=1S/C13H11FN4/c1-18(9-11-8-16-4-5-17-11)13-3-2-10(7-15)6-12(13)14/h2-6,8H,9H2,1H3
InChIKeyCTJDDAGNJDAKOL-UHFFFAOYSA-N
XLogP2.12
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[methyl(pyrazin-2-ylmethyl)amino]benzonitrile?
The IUPAC name of 3-fluoro-4-[methyl(pyrazin-2-ylmethyl)amino]benzonitrile (CID 133433914) is 3-fluoro-4-[methyl(pyrazin-2-ylmethyl)amino]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[methyl(pyrazin-2-ylmethyl)amino]benzonitrile?
The canonical SMILES for 3-fluoro-4-[methyl(pyrazin-2-ylmethyl)amino]benzonitrile is CN(Cc1cnccn1)c1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-[methyl(pyrazin-2-ylmethyl)amino]benzonitrile?
The InChIKey is CTJDDAGNJDAKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4/c1-18(9-11-8-16-4-5-17-11)13-3-2-10(7-15)6-12(13)14/h2-6,8H,9H2,1H3.
What are the key properties of 3-fluoro-4-[methyl(pyrazin-2-ylmethyl)amino]benzonitrile?
3-fluoro-4-[methyl(pyrazin-2-ylmethyl)amino]benzonitrile has a molecular weight of 242.26 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[methyl(pyrazin-2-ylmethyl)amino]benzonitrile is sourced from PubChem (CID 133433914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).