2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-5-fluorobenzonitrile

C16H13FN4 — CID 63669035

IUPAC2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-5-fluorobenzonitrile
SMILESN#CCCN(Cc1cccnc1)c1ccc(F)cc1C#N
InChIInChI=1S/C16H13FN4/c17-15-4-5-16(14(9-15)10-19)21(8-2-6-18)12-13-3-1-7-20-11-13/h1,3-5,7,9,11H,2,8,12H2
InChIKeyVPZOJUHYLILXDI-UHFFFAOYSA-N
MW280.31 g/mol
LogP3.01
Rot. Bonds5

About 2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-5-fluorobenzonitrile

2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-5-fluorobenzonitrile (PubChem CID 63669035) has the molecular formula C16H13FN4 and a molecular weight of 280.31 g/mol. Its IUPAC name is 2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-5-fluorobenzonitrile
PubChem CID63669035
Molecular FormulaC16H13FN4
Molecular Weight280.31 g/mol
Exact Mass280.11
IUPAC Name2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-5-fluorobenzonitrile
SMILESN#CCCN(Cc1cccnc1)c1ccc(F)cc1C#N
InChIInChI=1S/C16H13FN4/c17-15-4-5-16(14(9-15)10-19)21(8-2-6-18)12-13-3-1-7-20-11-13/h1,3-5,7,9,11H,2,8,12H2
InChIKeyVPZOJUHYLILXDI-UHFFFAOYSA-N
XLogP3.01
TPSA63.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-cyanoethyl(pyridin-3-ylmethyl)amino]pyridine-4-carboxylic acid
CID 105062513
3-[3-amino-N-(pyridin-3-ylmethyl)anilino]propanenitrile
CID 43132705
3-[2-(chloromethyl)-N-(pyridin-3-ylmethyl)anilino]propanenitrile
CID 28946190
3-[(2-amino-5-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]propanenitrile
CID 43443738
3-[(5-amino-1H-pyrazol-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 114991577
2-[3-aminopropyl(benzyl)amino]-5-fluorobenzonitrile
CID 107368100
3-[(6-aminopyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 80754888
3-[4-(chloromethyl)-3-methyl-N-(pyridin-3-ylmethyl)anilino]propanenitrile
CID 62129965
3-[(5,6-diamino-2-pyridinyl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 79822623
3-[(5-bromopyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 66340342
3-[(2-chloropyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 62338506
3-[[5-(ethylamino)-3-pyridinyl]-(pyridin-3-ylmethyl)amino]propanenitrile
CID 104532059

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-5-fluorobenzonitrile?
The IUPAC name of 2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-5-fluorobenzonitrile (CID 63669035) is 2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-5-fluorobenzonitrile?
The canonical SMILES for 2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-5-fluorobenzonitrile is N#CCCN(Cc1cccnc1)c1ccc(F)cc1C#N.
What is the InChIKey of 2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-5-fluorobenzonitrile?
The InChIKey is VPZOJUHYLILXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4/c17-15-4-5-16(14(9-15)10-19)21(8-2-6-18)12-13-3-1-7-20-11-13/h1,3-5,7,9,11H,2,8,12H2.
What are the key properties of 2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-5-fluorobenzonitrile?
2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-5-fluorobenzonitrile has a molecular weight of 280.31 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-5-fluorobenzonitrile is sourced from PubChem (CID 63669035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).