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

C15H13F2N3 — CID 107037630

IUPAC3,5-difluoro-4-[(1-pyridin-4-ylethylamino)methyl]benzonitrile
SMILESCC(NCc1c(F)cc(C#N)cc1F)c1ccncc1
InChIInChI=1S/C15H13F2N3/c1-10(12-2-4-19-5-3-12)20-9-13-14(16)6-11(8-18)7-15(13)17/h2-7,10,20H,9H2,1H3
InChIKeyUNYJDRHXEXALEL-UHFFFAOYSA-N
MW273.29 g/mol
LogP3.08
Rot. Bonds4

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

3,5-difluoro-4-[(1-pyridin-4-ylethylamino)methyl]benzonitrile (PubChem CID 107037630) has the molecular formula C15H13F2N3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 3,5-difluoro-4-[(1-pyridin-4-ylethylamino)methyl]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[(1-pyridin-4-ylethylamino)methyl]benzonitrile
PubChem CID107037630
Molecular FormulaC15H13F2N3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name3,5-difluoro-4-[(1-pyridin-4-ylethylamino)methyl]benzonitrile
SMILESCC(NCc1c(F)cc(C#N)cc1F)c1ccncc1
InChIInChI=1S/C15H13F2N3/c1-10(12-2-4-19-5-3-12)20-9-13-14(16)6-11(8-18)7-15(13)17/h2-7,10,20H,9H2,1H3
InChIKeyUNYJDRHXEXALEL-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

3,5-difluoro-4-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 107038679
3,5-difluoro-4-[(1-pyridin-2-ylethylamino)methyl]benzonitrile
CID 107037642
2,6-difluoro-4-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]phenol
CID 81406203
3-fluoro-4-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]benzonitrile
CID 81347792
3-fluoro-4-[(1-phenylethylamino)methyl]benzonitrile
CID 43179320
4-[[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methyl]-3,5-difluorobenzonitrile
CID 107038858
3-fluoro-4-[[[(1R)-1-pyridin-3-ylethyl]amino]methyl]benzonitrile
CID 81405303
N-[(2-fluorophenyl)methyl]-1-pyridin-4-ylethanamine
CID 43178816
4-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-3,5-difluorobenzonitrile
CID 107038179
2-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzonitrile
CID 107935975
(1S)-N-[(4-fluoro-3-methylphenyl)methyl]-1-pyridin-4-ylethanamine
CID 81406046
4-[1-[(3,4-difluorophenyl)methylamino]ethyl]benzonitrile
CID 43433850

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[(1-pyridin-4-ylethylamino)methyl]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[(1-pyridin-4-ylethylamino)methyl]benzonitrile (CID 107037630) is 3,5-difluoro-4-[(1-pyridin-4-ylethylamino)methyl]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[(1-pyridin-4-ylethylamino)methyl]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[(1-pyridin-4-ylethylamino)methyl]benzonitrile is CC(NCc1c(F)cc(C#N)cc1F)c1ccncc1.
What is the InChIKey of 3,5-difluoro-4-[(1-pyridin-4-ylethylamino)methyl]benzonitrile?
The InChIKey is UNYJDRHXEXALEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N3/c1-10(12-2-4-19-5-3-12)20-9-13-14(16)6-11(8-18)7-15(13)17/h2-7,10,20H,9H2,1H3.
What are the key properties of 3,5-difluoro-4-[(1-pyridin-4-ylethylamino)methyl]benzonitrile?
3,5-difluoro-4-[(1-pyridin-4-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-4-ylethylamino)methyl]benzonitrile is sourced from PubChem (CID 107037630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).