3,5-difluoro-4-[(2-methylpiperidin-4-yl)amino]benzonitrile

C13H15F2N3 — CID 106996303

IUPAC3,5-difluoro-4-[(2-methylpiperidin-4-yl)amino]benzonitrile
SMILESCC1CC(Nc2c(F)cc(C#N)cc2F)CCN1
InChIInChI=1S/C13H15F2N3/c1-8-4-10(2-3-17-8)18-13-11(14)5-9(7-16)6-12(13)15/h5-6,8,10,17-18H,2-4H2,1H3
InChIKeyUXNSHGYSAPVPCC-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.39
Rot. Bonds2

About 3,5-difluoro-4-[(2-methylpiperidin-4-yl)amino]benzonitrile

3,5-difluoro-4-[(2-methylpiperidin-4-yl)amino]benzonitrile (PubChem CID 106996303) has the molecular formula C13H15F2N3 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3,5-difluoro-4-[(2-methylpiperidin-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[(2-methylpiperidin-4-yl)amino]benzonitrile
PubChem CID106996303
Molecular FormulaC13H15F2N3
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3,5-difluoro-4-[(2-methylpiperidin-4-yl)amino]benzonitrile
SMILESCC1CC(Nc2c(F)cc(C#N)cc2F)CCN1
InChIInChI=1S/C13H15F2N3/c1-8-4-10(2-3-17-8)18-13-11(14)5-9(7-16)6-12(13)15/h5-6,8,10,17-18H,2-4H2,1H3
InChIKeyUXNSHGYSAPVPCC-UHFFFAOYSA-N
XLogP2.39
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-difluoro-4-[[3-(trifluoromethyl)cyclobutyl]amino]benzonitrile
CID 174336438
4-[(1-ethylpiperidin-3-yl)amino]-3,5-difluorobenzonitrile
CID 78955340
4-[(1-ethylsulfonylpiperidin-4-yl)amino]-3,5-difluorobenzonitrile
CID 51098326
3,5-difluoro-4-[(2,2,3,3-tetramethylcyclopropyl)amino]benzonitrile
CID 81294787
4-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]-3,5-difluorobenzonitrile
CID 133336137
3-fluoro-4-methyl-5-[(3-methylcyclobutyl)amino]benzonitrile
CID 103561424
N-(5-fluoro-2-nitrophenyl)-2-methylpiperidin-4-amine
CID 106996155
3,5-difluoro-4-(1-oxaspiro[5.5]undecan-4-ylamino)benzonitrile
CID 133377939
3,5-difluoro-4-[(3R)-3-methylpiperazin-1-yl]benzonitrile
CID 104976145
3,5-difluoro-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]benzonitrile
CID 81294291
N-(2-methylpiperidin-4-yl)-6-methylsulfanylpyrimidin-4-amine
CID 106996340
3-[(2R)-azetidin-2-yl]-5-fluoro-4-hydroxybenzonitrile
CID 130881763

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[(2-methylpiperidin-4-yl)amino]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[(2-methylpiperidin-4-yl)amino]benzonitrile (CID 106996303) is 3,5-difluoro-4-[(2-methylpiperidin-4-yl)amino]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[(2-methylpiperidin-4-yl)amino]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[(2-methylpiperidin-4-yl)amino]benzonitrile is CC1CC(Nc2c(F)cc(C#N)cc2F)CCN1.
What is the InChIKey of 3,5-difluoro-4-[(2-methylpiperidin-4-yl)amino]benzonitrile?
The InChIKey is UXNSHGYSAPVPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3/c1-8-4-10(2-3-17-8)18-13-11(14)5-9(7-16)6-12(13)15/h5-6,8,10,17-18H,2-4H2,1H3.
What are the key properties of 3,5-difluoro-4-[(2-methylpiperidin-4-yl)amino]benzonitrile?
3,5-difluoro-4-[(2-methylpiperidin-4-yl)amino]benzonitrile has a molecular weight of 251.28 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[(2-methylpiperidin-4-yl)amino]benzonitrile is sourced from PubChem (CID 106996303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).