3-(6-amino-2-methyl-3-pyridinyl)-5-fluorobenzonitrile

C13H10FN3 — CID 79048446

IUPAC3-(6-amino-2-methyl-3-pyridinyl)-5-fluorobenzonitrile
SMILESCc1nc(N)ccc1-c1cc(F)cc(C#N)c1
InChIInChI=1S/C13H10FN3/c1-8-12(2-3-13(16)17-8)10-4-9(7-15)5-11(14)6-10/h2-6H,1H3,(H2,16,17)
InChIKeyYYLCDBWTLBXTJF-UHFFFAOYSA-N
MW227.24 g/mol
LogP2.65
Rot. Bonds1

About 3-(6-amino-2-methyl-3-pyridinyl)-5-fluorobenzonitrile

3-(6-amino-2-methyl-3-pyridinyl)-5-fluorobenzonitrile (PubChem CID 79048446) has the molecular formula C13H10FN3 and a molecular weight of 227.24 g/mol. Its IUPAC name is 3-(6-amino-2-methyl-3-pyridinyl)-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-(6-amino-2-methyl-3-pyridinyl)-5-fluorobenzonitrile
PubChem CID79048446
Molecular FormulaC13H10FN3
Molecular Weight227.24 g/mol
Exact Mass227.09
IUPAC Name3-(6-amino-2-methyl-3-pyridinyl)-5-fluorobenzonitrile
SMILESCc1nc(N)ccc1-c1cc(F)cc(C#N)c1
InChIInChI=1S/C13H10FN3/c1-8-12(2-3-13(16)17-8)10-4-9(7-15)5-11(14)6-10/h2-6H,1H3,(H2,16,17)
InChIKeyYYLCDBWTLBXTJF-UHFFFAOYSA-N
XLogP2.65
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-2-methyl-3-pyridinyl)-5-fluorobenzonitrile?
The IUPAC name of 3-(6-amino-2-methyl-3-pyridinyl)-5-fluorobenzonitrile (CID 79048446) is 3-(6-amino-2-methyl-3-pyridinyl)-5-fluorobenzonitrile.
What is the SMILES notation for 3-(6-amino-2-methyl-3-pyridinyl)-5-fluorobenzonitrile?
The canonical SMILES for 3-(6-amino-2-methyl-3-pyridinyl)-5-fluorobenzonitrile is Cc1nc(N)ccc1-c1cc(F)cc(C#N)c1.
What is the InChIKey of 3-(6-amino-2-methyl-3-pyridinyl)-5-fluorobenzonitrile?
The InChIKey is YYLCDBWTLBXTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3/c1-8-12(2-3-13(16)17-8)10-4-9(7-15)5-11(14)6-10/h2-6H,1H3,(H2,16,17).
What are the key properties of 3-(6-amino-2-methyl-3-pyridinyl)-5-fluorobenzonitrile?
3-(6-amino-2-methyl-3-pyridinyl)-5-fluorobenzonitrile has a molecular weight of 227.24 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-2-methyl-3-pyridinyl)-5-fluorobenzonitrile is sourced from PubChem (CID 79048446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).