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

C13H9ClFN3 — CID 79727723

IUPAC4-[[(5-chloro-3-fluoro-2-pyridinyl)amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNc2ncc(Cl)cc2F)cc1
InChIInChI=1S/C13H9ClFN3/c14-11-5-12(15)13(18-8-11)17-7-10-3-1-9(6-16)2-4-10/h1-5,8H,7H2,(H,17,18)
InChIKeyKDUFLEUVXKHZKH-UHFFFAOYSA-N
MW261.69 g/mol
LogP3.36
Rot. Bonds3

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

4-[[(5-chloro-3-fluoro-2-pyridinyl)amino]methyl]benzonitrile (PubChem CID 79727723) 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)amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(5-chloro-3-fluoro-2-pyridinyl)amino]methyl]benzonitrile
PubChem CID79727723
Molecular FormulaC13H9ClFN3
Molecular Weight261.69 g/mol
Exact Mass261.05
IUPAC Name4-[[(5-chloro-3-fluoro-2-pyridinyl)amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNc2ncc(Cl)cc2F)cc1
InChIInChI=1S/C13H9ClFN3/c14-11-5-12(15)13(18-8-11)17-7-10-3-1-9(6-16)2-4-10/h1-5,8H,7H2,(H,17,18)
InChIKeyKDUFLEUVXKHZKH-UHFFFAOYSA-N
XLogP3.36
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.69
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(5-chloro-3-fluoro-2-pyridinyl)amino]methyl]phenol
CID 113252113
4-[(5-chloro-3-fluoro-2-pyridinyl)amino]benzonitrile
CID 79728798
2-[4-[[(5-chloro-3-fluoro-2-pyridinyl)amino]methyl]phenoxy]-N-methylacetamide
CID 86778558
4-[[(2,5-dichloropyrimidin-4-yl)amino]methyl]benzonitrile
CID 79632815
4-[(4-chlorophenyl)methylamino]-3,5-difluorobenzonitrile
CID 78981100
4-[(2-bromo-4-chloroanilino)methyl]benzonitrile
CID 81262865
4-[(2-chloro-4-fluoroanilino)methyl]benzonitrile
CID 28843551
2-[4-[(5-chloro-3-fluoro-2-pyridinyl)amino]phenyl]acetonitrile
CID 79727692
5-chloro-N-[(3-ethoxyphenyl)methyl]-3-fluoropyridin-2-amine
CID 79727218
4-[(2,3,5,6-tetrafluoroanilino)methyl]benzonitrile
CID 107643632
4-[[(6-amino-5-chloropyrimidin-4-yl)amino]methyl]benzonitrile
CID 106811841
2-[(4-cyanophenyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 60964527

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-chloro-3-fluoro-2-pyridinyl)amino]methyl]benzonitrile?
The IUPAC name of 4-[[(5-chloro-3-fluoro-2-pyridinyl)amino]methyl]benzonitrile (CID 79727723) is 4-[[(5-chloro-3-fluoro-2-pyridinyl)amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(5-chloro-3-fluoro-2-pyridinyl)amino]methyl]benzonitrile?
The canonical SMILES for 4-[[(5-chloro-3-fluoro-2-pyridinyl)amino]methyl]benzonitrile is N#Cc1ccc(CNc2ncc(Cl)cc2F)cc1.
What is the InChIKey of 4-[[(5-chloro-3-fluoro-2-pyridinyl)amino]methyl]benzonitrile?
The InChIKey is KDUFLEUVXKHZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFN3/c14-11-5-12(15)13(18-8-11)17-7-10-3-1-9(6-16)2-4-10/h1-5,8H,7H2,(H,17,18).
What are the key properties of 4-[[(5-chloro-3-fluoro-2-pyridinyl)amino]methyl]benzonitrile?
4-[[(5-chloro-3-fluoro-2-pyridinyl)amino]methyl]benzonitrile has a molecular weight of 261.69 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-chloro-3-fluoro-2-pyridinyl)amino]methyl]benzonitrile is sourced from PubChem (CID 79727723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).