3,5-difluoro-4-[[2-(4-methylpiperidin-1-yl)ethylamino]methyl]benzonitrile

C16H21F2N3 — CID 107038139

IUPAC3,5-difluoro-4-[[2-(4-methylpiperidin-1-yl)ethylamino]methyl]benzonitrile
SMILESCC1CCN(CCNCc2c(F)cc(C#N)cc2F)CC1
InChIInChI=1S/C16H21F2N3/c1-12-2-5-21(6-3-12)7-4-20-11-14-15(17)8-13(10-19)9-16(14)18/h8-9,12,20H,2-7,11H2,1H3
InChIKeyPKCWDHWJDCLIJU-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.66
Rot. Bonds5

About 3,5-difluoro-4-[[2-(4-methylpiperidin-1-yl)ethylamino]methyl]benzonitrile

3,5-difluoro-4-[[2-(4-methylpiperidin-1-yl)ethylamino]methyl]benzonitrile (PubChem CID 107038139) has the molecular formula C16H21F2N3 and a molecular weight of 293.36 g/mol. Its IUPAC name is 3,5-difluoro-4-[[2-(4-methylpiperidin-1-yl)ethylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[[2-(4-methylpiperidin-1-yl)ethylamino]methyl]benzonitrile
PubChem CID107038139
Molecular FormulaC16H21F2N3
Molecular Weight293.36 g/mol
Exact Mass293.17
IUPAC Name3,5-difluoro-4-[[2-(4-methylpiperidin-1-yl)ethylamino]methyl]benzonitrile
SMILESCC1CCN(CCNCc2c(F)cc(C#N)cc2F)CC1
InChIInChI=1S/C16H21F2N3/c1-12-2-5-21(6-3-12)7-4-20-11-14-15(17)8-13(10-19)9-16(14)18/h8-9,12,20H,2-7,11H2,1H3
InChIKeyPKCWDHWJDCLIJU-UHFFFAOYSA-N
XLogP2.66
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,5-difluoro-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzonitrile
CID 107166306
3,5-difluoro-4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile
CID 107037691
N-[(2,6-difluorophenyl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine
CID 28679814
3,5-difluoro-4-[(2-methoxyethylamino)methyl]benzonitrile
CID 107037434
3,5-difluoro-4-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzonitrile
CID 107038646
4-[(2-ethoxyethylamino)methyl]-3,5-difluorobenzonitrile
CID 107037851
1,5-dimethyl-4-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]pyrrole-2-carbonitrile
CID 115573354
4-fluoro-2-[[2-(4-methylpiperidin-1-yl)ethylamino]methyl]phenol
CID 103948129
N-[(2-bromo-5-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)ethanamine
CID 103866095
3,5-difluoro-4-[(3-methylsulfonylpropylamino)methyl]benzonitrile
CID 107038100
3,5-difluoro-4-[(5-methylhexylamino)methyl]benzonitrile
CID 107038759
2-[(4-cyano-2,6-difluorophenyl)methylamino]-N-cyclopropylacetamide
CID 107037842

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[[2-(4-methylpiperidin-1-yl)ethylamino]methyl]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[[2-(4-methylpiperidin-1-yl)ethylamino]methyl]benzonitrile (CID 107038139) is 3,5-difluoro-4-[[2-(4-methylpiperidin-1-yl)ethylamino]methyl]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[[2-(4-methylpiperidin-1-yl)ethylamino]methyl]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[[2-(4-methylpiperidin-1-yl)ethylamino]methyl]benzonitrile is CC1CCN(CCNCc2c(F)cc(C#N)cc2F)CC1.
What is the InChIKey of 3,5-difluoro-4-[[2-(4-methylpiperidin-1-yl)ethylamino]methyl]benzonitrile?
The InChIKey is PKCWDHWJDCLIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N3/c1-12-2-5-21(6-3-12)7-4-20-11-14-15(17)8-13(10-19)9-16(14)18/h8-9,12,20H,2-7,11H2,1H3.
What are the key properties of 3,5-difluoro-4-[[2-(4-methylpiperidin-1-yl)ethylamino]methyl]benzonitrile?
3,5-difluoro-4-[[2-(4-methylpiperidin-1-yl)ethylamino]methyl]benzonitrile has a molecular weight of 293.36 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[[2-(4-methylpiperidin-1-yl)ethylamino]methyl]benzonitrile is sourced from PubChem (CID 107038139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).