3,5-difluoro-4-[(1-pyridin-2-ylethylamino)methyl]benzonitrile

C15H13F2N3 — CID 107037642

IUPAC3,5-difluoro-4-[(1-pyridin-2-ylethylamino)methyl]benzonitrile
SMILESCC(NCc1c(F)cc(C#N)cc1F)c1ccccn1
InChIInChI=1S/C15H13F2N3/c1-10(15-4-2-3-5-19-15)20-9-12-13(16)6-11(8-18)7-14(12)17/h2-7,10,20H,9H2,1H3
InChIKeyKPXXJDIRGRFTTH-UHFFFAOYSA-N
MW273.29 g/mol
LogP3.08
Rot. Bonds4

About 3,5-difluoro-4-[(1-pyridin-2-ylethylamino)methyl]benzonitrile

3,5-difluoro-4-[(1-pyridin-2-ylethylamino)methyl]benzonitrile (PubChem CID 107037642) has the molecular formula C15H13F2N3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 3,5-difluoro-4-[(1-pyridin-2-ylethylamino)methyl]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[(1-pyridin-2-ylethylamino)methyl]benzonitrile
PubChem CID107037642
Molecular FormulaC15H13F2N3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name3,5-difluoro-4-[(1-pyridin-2-ylethylamino)methyl]benzonitrile
SMILESCC(NCc1c(F)cc(C#N)cc1F)c1ccccn1
InChIInChI=1S/C15H13F2N3/c1-10(15-4-2-3-5-19-15)20-9-12-13(16)6-11(8-18)7-14(12)17/h2-7,10,20H,9H2,1H3
InChIKeyKPXXJDIRGRFTTH-UHFFFAOYSA-N
XLogP3.08
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-4-[[[(1R)-1-pyridin-2-ylethyl]amino]methyl]benzonitrile
CID 104930155
1-pyridin-2-yl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine
CID 63051180
2-[[(1R)-1-pyridin-2-ylethyl]amino]acetonitrile
CID 81407753
3-fluoro-5-(1-pyridin-2-ylethylamino)benzonitrile
CID 102815363
2-[[[(1R)-1-pyridin-2-ylethyl]amino]methyl]benzonitrile
CID 93034581
3,5-difluoro-4-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 107038679
1-pyridin-2-yl-N-[(2,4,6-trimethylphenyl)methyl]ethanamine
CID 43181287
1,5-dimethyl-4-[(1-pyridin-2-ylethylamino)methyl]pyrrole-2-carbonitrile
CID 115572777
4-[[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methyl]-3,5-difluorobenzonitrile
CID 107038858
(1R)-1-pyridin-2-yl-N-(pyrimidin-2-ylmethyl)ethanamine
CID 81407076
3-[2-[[(1S)-1-pyridin-2-ylethyl]amino]ethoxy]benzonitrile
CID 124615747
[(1S)-1-pyridin-2-ylethyl]cyanamide
CID 81401683

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[(1-pyridin-2-ylethylamino)methyl]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[(1-pyridin-2-ylethylamino)methyl]benzonitrile (CID 107037642) is 3,5-difluoro-4-[(1-pyridin-2-ylethylamino)methyl]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[(1-pyridin-2-ylethylamino)methyl]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[(1-pyridin-2-ylethylamino)methyl]benzonitrile is CC(NCc1c(F)cc(C#N)cc1F)c1ccccn1.
What is the InChIKey of 3,5-difluoro-4-[(1-pyridin-2-ylethylamino)methyl]benzonitrile?
The InChIKey is KPXXJDIRGRFTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N3/c1-10(15-4-2-3-5-19-15)20-9-12-13(16)6-11(8-18)7-14(12)17/h2-7,10,20H,9H2,1H3.
What are the key properties of 3,5-difluoro-4-[(1-pyridin-2-ylethylamino)methyl]benzonitrile?
3,5-difluoro-4-[(1-pyridin-2-ylethylamino)methyl]benzonitrile has a molecular weight of 273.29 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[(1-pyridin-2-ylethylamino)methyl]benzonitrile is sourced from PubChem (CID 107037642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).