3-fluoro-5-[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]benzonitrile

C12H10FN5O — CID 66423329

IUPAC3-fluoro-5-[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]benzonitrile
SMILESCNc1nc(OC)nc(-c2cc(F)cc(C#N)c2)n1
InChIInChI=1S/C12H10FN5O/c1-15-11-16-10(17-12(18-11)19-2)8-3-7(6-14)4-9(13)5-8/h3-5H,1-2H3,(H,15,16,17,18)
InChIKeyYRHDVAMRJYFGII-UHFFFAOYSA-N
MW259.24 g/mol
LogP1.60
Rot. Bonds3

About 3-fluoro-5-[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]benzonitrile

3-fluoro-5-[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 66423329) has the molecular formula C12H10FN5O and a molecular weight of 259.24 g/mol. Its IUPAC name is 3-fluoro-5-[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]benzonitrile
PubChem CID66423329
Molecular FormulaC12H10FN5O
Molecular Weight259.24 g/mol
Exact Mass259.09
IUPAC Name3-fluoro-5-[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]benzonitrile
SMILESCNc1nc(OC)nc(-c2cc(F)cc(C#N)c2)n1
InChIInChI=1S/C12H10FN5O/c1-15-11-16-10(17-12(18-11)19-2)8-3-7(6-14)4-9(13)5-8/h3-5H,1-2H3,(H,15,16,17,18)
InChIKeyYRHDVAMRJYFGII-UHFFFAOYSA-N
XLogP1.60
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.24
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]benzonitrile?
The IUPAC name of 3-fluoro-5-[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]benzonitrile (CID 66423329) is 3-fluoro-5-[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]benzonitrile is CNc1nc(OC)nc(-c2cc(F)cc(C#N)c2)n1.
What is the InChIKey of 3-fluoro-5-[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is YRHDVAMRJYFGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN5O/c1-15-11-16-10(17-12(18-11)19-2)8-3-7(6-14)4-9(13)5-8/h3-5H,1-2H3,(H,15,16,17,18).
What are the key properties of 3-fluoro-5-[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]benzonitrile?
3-fluoro-5-[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 259.24 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 66423329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).