3,5-difluoro-4-[methyl(pyridin-4-ylmethyl)amino]benzonitrile

C14H11F2N3 — CID 71996789

IUPAC3,5-difluoro-4-[methyl(pyridin-4-ylmethyl)amino]benzonitrile
SMILESCN(Cc1ccncc1)c1c(F)cc(C#N)cc1F
InChIInChI=1S/C14H11F2N3/c1-19(9-10-2-4-18-5-3-10)14-12(15)6-11(8-17)7-13(14)16/h2-7H,9H2,1H3
InChIKeyBEDKVFGPYXMUDU-UHFFFAOYSA-N
MW259.26 g/mol
LogP2.87
Rot. Bonds3

About 3,5-difluoro-4-[methyl(pyridin-4-ylmethyl)amino]benzonitrile

3,5-difluoro-4-[methyl(pyridin-4-ylmethyl)amino]benzonitrile (PubChem CID 71996789) has the molecular formula C14H11F2N3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 3,5-difluoro-4-[methyl(pyridin-4-ylmethyl)amino]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[methyl(pyridin-4-ylmethyl)amino]benzonitrile
PubChem CID71996789
Molecular FormulaC14H11F2N3
Molecular Weight259.26 g/mol
Exact Mass259.09
IUPAC Name3,5-difluoro-4-[methyl(pyridin-4-ylmethyl)amino]benzonitrile
SMILESCN(Cc1ccncc1)c1c(F)cc(C#N)cc1F
InChIInChI=1S/C14H11F2N3/c1-19(9-10-2-4-18-5-3-10)14-12(15)6-11(8-17)7-13(14)16/h2-7H,9H2,1H3
InChIKeyBEDKVFGPYXMUDU-UHFFFAOYSA-N
XLogP2.87
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[methyl(pyridin-4-ylmethyl)amino]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[methyl(pyridin-4-ylmethyl)amino]benzonitrile (CID 71996789) is 3,5-difluoro-4-[methyl(pyridin-4-ylmethyl)amino]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[methyl(pyridin-4-ylmethyl)amino]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[methyl(pyridin-4-ylmethyl)amino]benzonitrile is CN(Cc1ccncc1)c1c(F)cc(C#N)cc1F.
What is the InChIKey of 3,5-difluoro-4-[methyl(pyridin-4-ylmethyl)amino]benzonitrile?
The InChIKey is BEDKVFGPYXMUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N3/c1-19(9-10-2-4-18-5-3-10)14-12(15)6-11(8-17)7-13(14)16/h2-7H,9H2,1H3.
What are the key properties of 3,5-difluoro-4-[methyl(pyridin-4-ylmethyl)amino]benzonitrile?
3,5-difluoro-4-[methyl(pyridin-4-ylmethyl)amino]benzonitrile has a molecular weight of 259.26 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[methyl(pyridin-4-ylmethyl)amino]benzonitrile is sourced from PubChem (CID 71996789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).