3,5-difluoro-4-[methyl(piperidin-3-ylmethyl)amino]benzonitrile

C14H17F2N3 — CID 106642871

IUPAC3,5-difluoro-4-[methyl(piperidin-3-ylmethyl)amino]benzonitrile
SMILESCN(CC1CCCNC1)c1c(F)cc(C#N)cc1F
InChIInChI=1S/C14H17F2N3/c1-19(9-10-3-2-4-18-8-10)14-12(15)5-11(7-17)6-13(14)16/h5-6,10,18H,2-4,8-9H2,1H3
InChIKeyAJXHLTIPKQJGBF-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.27
Rot. Bonds3

About 3,5-difluoro-4-[methyl(piperidin-3-ylmethyl)amino]benzonitrile

3,5-difluoro-4-[methyl(piperidin-3-ylmethyl)amino]benzonitrile (PubChem CID 106642871) has the molecular formula C14H17F2N3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3,5-difluoro-4-[methyl(piperidin-3-ylmethyl)amino]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[methyl(piperidin-3-ylmethyl)amino]benzonitrile
PubChem CID106642871
Molecular FormulaC14H17F2N3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name3,5-difluoro-4-[methyl(piperidin-3-ylmethyl)amino]benzonitrile
SMILESCN(CC1CCCNC1)c1c(F)cc(C#N)cc1F
InChIInChI=1S/C14H17F2N3/c1-19(9-10-3-2-4-18-8-10)14-12(15)5-11(7-17)6-13(14)16/h5-6,10,18H,2-4,8-9H2,1H3
InChIKeyAJXHLTIPKQJGBF-UHFFFAOYSA-N
XLogP2.27
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-fluoro-N-methyl-N-(piperidin-3-ylmethyl)aniline
CID 115209597
3-[ethyl(piperidin-3-ylmethyl)amino]-5-fluorobenzonitrile
CID 106643489
4-methyl-2-[methyl(piperidin-3-ylmethyl)amino]benzonitrile
CID 106642777
5-bromo-2-[methyl(piperidin-3-ylmethyl)amino]benzonitrile
CID 106642648
5-[methyl(piperidin-3-ylmethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 106642633
N-methyl-N-(piperidin-3-ylmethyl)-1H-pyrrol-2-amine
CID 115209574
3-fluoro-4-[methyl(piperidin-4-ylmethyl)amino]benzonitrile
CID 79719509
4-cyano-2,6-difluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968672
N,5-dimethyl-N-(piperidin-3-ylmethyl)pyrimidin-2-amine
CID 106642612
3-bromo-5-[piperidin-3-ylmethyl(propan-2-yl)amino]benzonitrile
CID 106643007
2-[cyclopropyl(piperidin-3-ylmethyl)amino]-6-methylpyridine-4-carbonitrile
CID 106643778
3-cyano-N-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide
CID 106630767

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[methyl(piperidin-3-ylmethyl)amino]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[methyl(piperidin-3-ylmethyl)amino]benzonitrile (CID 106642871) is 3,5-difluoro-4-[methyl(piperidin-3-ylmethyl)amino]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[methyl(piperidin-3-ylmethyl)amino]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[methyl(piperidin-3-ylmethyl)amino]benzonitrile is CN(CC1CCCNC1)c1c(F)cc(C#N)cc1F.
What is the InChIKey of 3,5-difluoro-4-[methyl(piperidin-3-ylmethyl)amino]benzonitrile?
The InChIKey is AJXHLTIPKQJGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3/c1-19(9-10-3-2-4-18-8-10)14-12(15)5-11(7-17)6-13(14)16/h5-6,10,18H,2-4,8-9H2,1H3.
What are the key properties of 3,5-difluoro-4-[methyl(piperidin-3-ylmethyl)amino]benzonitrile?
3,5-difluoro-4-[methyl(piperidin-3-ylmethyl)amino]benzonitrile has a molecular weight of 265.31 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[methyl(piperidin-3-ylmethyl)amino]benzonitrile is sourced from PubChem (CID 106642871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).