3,5-difluoro-4-[methyl(pyrazin-2-ylmethyl)amino]benzonitrile

C13H10F2N4 — CID 133449033

IUPAC3,5-difluoro-4-[methyl(pyrazin-2-ylmethyl)amino]benzonitrile
SMILESCN(Cc1cnccn1)c1c(F)cc(C#N)cc1F
InChIInChI=1S/C13H10F2N4/c1-19(8-10-7-17-2-3-18-10)13-11(14)4-9(6-16)5-12(13)15/h2-5,7H,8H2,1H3
InChIKeyUBFKFOQCCFCRDV-UHFFFAOYSA-N
MW260.25 g/mol
LogP2.26
Rot. Bonds3

About 3,5-difluoro-4-[methyl(pyrazin-2-ylmethyl)amino]benzonitrile

3,5-difluoro-4-[methyl(pyrazin-2-ylmethyl)amino]benzonitrile (PubChem CID 133449033) has the molecular formula C13H10F2N4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 3,5-difluoro-4-[methyl(pyrazin-2-ylmethyl)amino]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[methyl(pyrazin-2-ylmethyl)amino]benzonitrile
PubChem CID133449033
Molecular FormulaC13H10F2N4
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Name3,5-difluoro-4-[methyl(pyrazin-2-ylmethyl)amino]benzonitrile
SMILESCN(Cc1cnccn1)c1c(F)cc(C#N)cc1F
InChIInChI=1S/C13H10F2N4/c1-19(8-10-7-17-2-3-18-10)13-11(14)4-9(6-16)5-12(13)15/h2-5,7H,8H2,1H3
InChIKeyUBFKFOQCCFCRDV-UHFFFAOYSA-N
XLogP2.26
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[methyl(pyrazin-2-ylmethyl)amino]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[methyl(pyrazin-2-ylmethyl)amino]benzonitrile (CID 133449033) is 3,5-difluoro-4-[methyl(pyrazin-2-ylmethyl)amino]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[methyl(pyrazin-2-ylmethyl)amino]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[methyl(pyrazin-2-ylmethyl)amino]benzonitrile is CN(Cc1cnccn1)c1c(F)cc(C#N)cc1F.
What is the InChIKey of 3,5-difluoro-4-[methyl(pyrazin-2-ylmethyl)amino]benzonitrile?
The InChIKey is UBFKFOQCCFCRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N4/c1-19(8-10-7-17-2-3-18-10)13-11(14)4-9(6-16)5-12(13)15/h2-5,7H,8H2,1H3.
What are the key properties of 3,5-difluoro-4-[methyl(pyrazin-2-ylmethyl)amino]benzonitrile?
3,5-difluoro-4-[methyl(pyrazin-2-ylmethyl)amino]benzonitrile has a molecular weight of 260.25 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[methyl(pyrazin-2-ylmethyl)amino]benzonitrile is sourced from PubChem (CID 133449033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).