4-[(5-chloro-3-fluoro-2-pyridinyl)-methylamino]benzonitrile

C13H9ClFN3 — CID 79727609

IUPAC4-[(5-chloro-3-fluoro-2-pyridinyl)-methylamino]benzonitrile
SMILESCN(c1ccc(C#N)cc1)c1ncc(Cl)cc1F
InChIInChI=1S/C13H9ClFN3/c1-18(11-4-2-9(7-16)3-5-11)13-12(15)6-10(14)8-17-13/h2-6,8H,1H3
InChIKeyXECHVYPGZKRIOZ-UHFFFAOYSA-N
MW261.69 g/mol
LogP3.51
Rot. Bonds2

About 4-[(5-chloro-3-fluoro-2-pyridinyl)-methylamino]benzonitrile

4-[(5-chloro-3-fluoro-2-pyridinyl)-methylamino]benzonitrile (PubChem CID 79727609) has the molecular formula C13H9ClFN3 and a molecular weight of 261.69 g/mol. Its IUPAC name is 4-[(5-chloro-3-fluoro-2-pyridinyl)-methylamino]benzonitrile.

Molecular Properties

Compound Name4-[(5-chloro-3-fluoro-2-pyridinyl)-methylamino]benzonitrile
PubChem CID79727609
Molecular FormulaC13H9ClFN3
Molecular Weight261.69 g/mol
Exact Mass261.05
IUPAC Name4-[(5-chloro-3-fluoro-2-pyridinyl)-methylamino]benzonitrile
SMILESCN(c1ccc(C#N)cc1)c1ncc(Cl)cc1F
InChIInChI=1S/C13H9ClFN3/c1-18(11-4-2-9(7-16)3-5-11)13-12(15)6-10(14)8-17-13/h2-6,8H,1H3
InChIKeyXECHVYPGZKRIOZ-UHFFFAOYSA-N
XLogP3.51
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.69
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-3-fluoro-2-pyridinyl)-methylamino]benzonitrile?
The IUPAC name of 4-[(5-chloro-3-fluoro-2-pyridinyl)-methylamino]benzonitrile (CID 79727609) is 4-[(5-chloro-3-fluoro-2-pyridinyl)-methylamino]benzonitrile.
What is the SMILES notation for 4-[(5-chloro-3-fluoro-2-pyridinyl)-methylamino]benzonitrile?
The canonical SMILES for 4-[(5-chloro-3-fluoro-2-pyridinyl)-methylamino]benzonitrile is CN(c1ccc(C#N)cc1)c1ncc(Cl)cc1F.
What is the InChIKey of 4-[(5-chloro-3-fluoro-2-pyridinyl)-methylamino]benzonitrile?
The InChIKey is XECHVYPGZKRIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFN3/c1-18(11-4-2-9(7-16)3-5-11)13-12(15)6-10(14)8-17-13/h2-6,8H,1H3.
What are the key properties of 4-[(5-chloro-3-fluoro-2-pyridinyl)-methylamino]benzonitrile?
4-[(5-chloro-3-fluoro-2-pyridinyl)-methylamino]benzonitrile has a molecular weight of 261.69 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-3-fluoro-2-pyridinyl)-methylamino]benzonitrile is sourced from PubChem (CID 79727609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).