3-fluoro-4-[methyl(pyridin-4-ylmethyl)amino]benzonitrile

C14H12FN3 — CID 43657358

IUPAC3-fluoro-4-[methyl(pyridin-4-ylmethyl)amino]benzonitrile
SMILESCN(Cc1ccncc1)c1ccc(C#N)cc1F
InChIInChI=1S/C14H12FN3/c1-18(10-11-4-6-17-7-5-11)14-3-2-12(9-16)8-13(14)15/h2-8H,10H2,1H3
InChIKeyYEOBRZVDECQHAM-UHFFFAOYSA-N
MW241.27 g/mol
LogP2.73
Rot. Bonds3

About 3-fluoro-4-[methyl(pyridin-4-ylmethyl)amino]benzonitrile

3-fluoro-4-[methyl(pyridin-4-ylmethyl)amino]benzonitrile (PubChem CID 43657358) has the molecular formula C14H12FN3 and a molecular weight of 241.27 g/mol. Its IUPAC name is 3-fluoro-4-[methyl(pyridin-4-ylmethyl)amino]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[methyl(pyridin-4-ylmethyl)amino]benzonitrile
PubChem CID43657358
Molecular FormulaC14H12FN3
Molecular Weight241.27 g/mol
Exact Mass241.10
IUPAC Name3-fluoro-4-[methyl(pyridin-4-ylmethyl)amino]benzonitrile
SMILESCN(Cc1ccncc1)c1ccc(C#N)cc1F
InChIInChI=1S/C14H12FN3/c1-18(10-11-4-6-17-7-5-11)14-3-2-12(9-16)8-13(14)15/h2-8H,10H2,1H3
InChIKeyYEOBRZVDECQHAM-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-fluoro-4-[methyl(pyridin-4-ylmethyl)amino]benzonitrile?
The IUPAC name of 3-fluoro-4-[methyl(pyridin-4-ylmethyl)amino]benzonitrile (CID 43657358) is 3-fluoro-4-[methyl(pyridin-4-ylmethyl)amino]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[methyl(pyridin-4-ylmethyl)amino]benzonitrile?
The canonical SMILES for 3-fluoro-4-[methyl(pyridin-4-ylmethyl)amino]benzonitrile is CN(Cc1ccncc1)c1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-[methyl(pyridin-4-ylmethyl)amino]benzonitrile?
The InChIKey is YEOBRZVDECQHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3/c1-18(10-11-4-6-17-7-5-11)14-3-2-12(9-16)8-13(14)15/h2-8H,10H2,1H3.
What are the key properties of 3-fluoro-4-[methyl(pyridin-4-ylmethyl)amino]benzonitrile?
3-fluoro-4-[methyl(pyridin-4-ylmethyl)amino]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-fluoro-4-[methyl(pyridin-4-ylmethyl)amino]benzonitrile is sourced from PubChem (CID 43657358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).