3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzonitrile

C15H20FN3 — CID 114515804

IUPAC3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzonitrile
SMILESCN1CCC(CCNc2ccc(C#N)cc2F)CC1
InChIInChI=1S/C15H20FN3/c1-19-8-5-12(6-9-19)4-7-18-15-3-2-13(11-17)10-14(15)16/h2-3,10,12,18H,4-9H2,1H3
InChIKeyQATPWHLECYLFRE-UHFFFAOYSA-N
MW261.34 g/mol
LogP2.84
Rot. Bonds4

About 3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzonitrile

3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzonitrile (PubChem CID 114515804) has the molecular formula C15H20FN3 and a molecular weight of 261.34 g/mol. Its IUPAC name is 3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzonitrile
PubChem CID114515804
Molecular FormulaC15H20FN3
Molecular Weight261.34 g/mol
Exact Mass261.16
IUPAC Name3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzonitrile
SMILESCN1CCC(CCNc2ccc(C#N)cc2F)CC1
InChIInChI=1S/C15H20FN3/c1-19-8-5-12(6-9-19)4-7-18-15-3-2-13(11-17)10-14(15)16/h2-3,10,12,18H,4-9H2,1H3
InChIKeyQATPWHLECYLFRE-UHFFFAOYSA-N
XLogP2.84
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzonitrile
CID 107534092
3-fluoro-4-[(4-methylpiperazin-1-yl)amino]benzonitrile
CID 83016024
3-fluoro-4-[2-(4-methylpiperazin-1-yl)propylamino]benzonitrile
CID 56788054
3-fluoro-4-[(2-methyl-2-phenylpropyl)amino]benzonitrile
CID 60988142
3-fluoro-4-(oxolan-3-ylmethylamino)benzonitrile
CID 61040182
2-amino-4-fluoro-5-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
CID 114516577
3-fluoro-4-[3-(2-hydroxycyclohexyl)propylamino]benzonitrile
CID 133384912
3-bromo-4-[(1-methylpyrrolidin-3-yl)methylamino]benzonitrile
CID 82798004
4-chloro-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]aniline
CID 62658637
4-fluoro-3-[[(1-methylpyrrolidin-3-yl)methylamino]methyl]benzonitrile
CID 60855431
3-fluoro-4-[(2-methylcyclopentyl)methylamino]benzonitrile
CID 107418639
4-[3-(diethylamino)propylamino]-3-fluorobenzonitrile
CID 43657094

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzonitrile?
The IUPAC name of 3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzonitrile (CID 114515804) is 3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzonitrile?
The canonical SMILES for 3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzonitrile is CN1CCC(CCNc2ccc(C#N)cc2F)CC1.
What is the InChIKey of 3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzonitrile?
The InChIKey is QATPWHLECYLFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3/c1-19-8-5-12(6-9-19)4-7-18-15-3-2-13(11-17)10-14(15)16/h2-3,10,12,18H,4-9H2,1H3.
What are the key properties of 3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzonitrile?
3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzonitrile has a molecular weight of 261.34 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzonitrile is sourced from PubChem (CID 114515804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).