2-fluoro-3-[[(1-propylpiperidin-4-yl)amino]methyl]benzonitrile

C16H22FN3 — CID 107114501

IUPAC2-fluoro-3-[[(1-propylpiperidin-4-yl)amino]methyl]benzonitrile
SMILESCCCN1CCC(NCc2cccc(C#N)c2F)CC1
InChIInChI=1S/C16H22FN3/c1-2-8-20-9-6-15(7-10-20)19-12-14-5-3-4-13(11-18)16(14)17/h3-5,15,19H,2,6-10,12H2,1H3
InChIKeyHPVXTXPNCRUBOF-UHFFFAOYSA-N
MW275.37 g/mol
LogP2.66
Rot. Bonds5

About 2-fluoro-3-[[(1-propylpiperidin-4-yl)amino]methyl]benzonitrile

2-fluoro-3-[[(1-propylpiperidin-4-yl)amino]methyl]benzonitrile (PubChem CID 107114501) has the molecular formula C16H22FN3 and a molecular weight of 275.37 g/mol. Its IUPAC name is 2-fluoro-3-[[(1-propylpiperidin-4-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-[[(1-propylpiperidin-4-yl)amino]methyl]benzonitrile
PubChem CID107114501
Molecular FormulaC16H22FN3
Molecular Weight275.37 g/mol
Exact Mass275.18
IUPAC Name2-fluoro-3-[[(1-propylpiperidin-4-yl)amino]methyl]benzonitrile
SMILESCCCN1CCC(NCc2cccc(C#N)c2F)CC1
InChIInChI=1S/C16H22FN3/c1-2-8-20-9-6-15(7-10-20)19-12-14-5-3-4-13(11-18)16(14)17/h3-5,15,19H,2,6-10,12H2,1H3
InChIKeyHPVXTXPNCRUBOF-UHFFFAOYSA-N
XLogP2.66
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-3-[[(2,2,3,3-tetramethylcyclopropyl)amino]methyl]benzonitrile
CID 107114671
2-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 103912370
N-[(2,3-dimethoxyphenyl)methyl]-1-propylpiperidin-4-amine
CID 28718160
3-[(4-ethylazepan-1-yl)methyl]-2-fluorobenzonitrile
CID 103912239
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-2-fluorobenzonitrile
CID 103912005
5-[[(1-propylpiperidin-4-yl)amino]methyl]furan-2-carbonitrile
CID 115651654
2-[[methyl-(1-propylpiperidin-4-yl)amino]methyl]benzonitrile
CID 56785970
N-[(3,5-difluorophenyl)methyl]-1-propylpiperidin-4-amine
CID 115708311
1-propyl-N-[(2-prop-2-ynoxyphenyl)methyl]piperidin-4-amine
CID 28718379
3-[(1-cyclopentylethylamino)methyl]-2-fluorobenzonitrile
CID 104579614
2-fluoro-3-[[(4-methylcyclohexyl)methylamino]methyl]benzonitrile
CID 107114585
2-fluoro-3-[[(2-hydroxycycloheptyl)amino]methyl]benzonitrile
CID 107114776

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[[(1-propylpiperidin-4-yl)amino]methyl]benzonitrile?
The IUPAC name of 2-fluoro-3-[[(1-propylpiperidin-4-yl)amino]methyl]benzonitrile (CID 107114501) is 2-fluoro-3-[[(1-propylpiperidin-4-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-3-[[(1-propylpiperidin-4-yl)amino]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-3-[[(1-propylpiperidin-4-yl)amino]methyl]benzonitrile is CCCN1CCC(NCc2cccc(C#N)c2F)CC1.
What is the InChIKey of 2-fluoro-3-[[(1-propylpiperidin-4-yl)amino]methyl]benzonitrile?
The InChIKey is HPVXTXPNCRUBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3/c1-2-8-20-9-6-15(7-10-20)19-12-14-5-3-4-13(11-18)16(14)17/h3-5,15,19H,2,6-10,12H2,1H3.
What are the key properties of 2-fluoro-3-[[(1-propylpiperidin-4-yl)amino]methyl]benzonitrile?
2-fluoro-3-[[(1-propylpiperidin-4-yl)amino]methyl]benzonitrile has a molecular weight of 275.37 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 2-fluoro-3-[[(1-propylpiperidin-4-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 107114501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).