3-[[(5-fluoro-2-pyridinyl)-methylamino]methyl]benzonitrile

C14H12FN3 — CID 62968970

IUPAC3-[[(5-fluoro-2-pyridinyl)-methylamino]methyl]benzonitrile
SMILESCN(Cc1cccc(C#N)c1)c1ccc(F)cn1
InChIInChI=1S/C14H12FN3/c1-18(14-6-5-13(15)9-17-14)10-12-4-2-3-11(7-12)8-16/h2-7,9H,10H2,1H3
InChIKeyQSZUACZXJBHNCC-UHFFFAOYSA-N
MW241.27 g/mol
LogP2.73
Rot. Bonds3

About 3-[[(5-fluoro-2-pyridinyl)-methylamino]methyl]benzonitrile

3-[[(5-fluoro-2-pyridinyl)-methylamino]methyl]benzonitrile (PubChem CID 62968970) has the molecular formula C14H12FN3 and a molecular weight of 241.27 g/mol. Its IUPAC name is 3-[[(5-fluoro-2-pyridinyl)-methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(5-fluoro-2-pyridinyl)-methylamino]methyl]benzonitrile
PubChem CID62968970
Molecular FormulaC14H12FN3
Molecular Weight241.27 g/mol
Exact Mass241.10
IUPAC Name3-[[(5-fluoro-2-pyridinyl)-methylamino]methyl]benzonitrile
SMILESCN(Cc1cccc(C#N)c1)c1ccc(F)cn1
InChIInChI=1S/C14H12FN3/c1-18(14-6-5-13(15)9-17-14)10-12-4-2-3-11(7-12)8-16/h2-7,9H,10H2,1H3
InChIKeyQSZUACZXJBHNCC-UHFFFAOYSA-N
XLogP2.73
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[(5-fluoro-2-pyridinyl)-methylamino]methyl]benzonitrile?
The IUPAC name of 3-[[(5-fluoro-2-pyridinyl)-methylamino]methyl]benzonitrile (CID 62968970) is 3-[[(5-fluoro-2-pyridinyl)-methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[(5-fluoro-2-pyridinyl)-methylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[(5-fluoro-2-pyridinyl)-methylamino]methyl]benzonitrile is CN(Cc1cccc(C#N)c1)c1ccc(F)cn1.
What is the InChIKey of 3-[[(5-fluoro-2-pyridinyl)-methylamino]methyl]benzonitrile?
The InChIKey is QSZUACZXJBHNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3/c1-18(14-6-5-13(15)9-17-14)10-12-4-2-3-11(7-12)8-16/h2-7,9H,10H2,1H3.
What are the key properties of 3-[[(5-fluoro-2-pyridinyl)-methylamino]methyl]benzonitrile?
3-[[(5-fluoro-2-pyridinyl)-methylamino]methyl]benzonitrile has a molecular weight of 241.27 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-fluoro-2-pyridinyl)-methylamino]methyl]benzonitrile is sourced from PubChem (CID 62968970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).