5-(3-amino-1-methylpiperidin-2-yl)-2-fluorobenzonitrile

C13H16FN3 — CID 107936960

IUPAC5-(3-amino-1-methylpiperidin-2-yl)-2-fluorobenzonitrile
SMILESCN1CCCC(N)C1c1ccc(F)c(C#N)c1
InChIInChI=1S/C13H16FN3/c1-17-6-2-3-12(16)13(17)9-4-5-11(14)10(7-9)8-15/h4-5,7,12-13H,2-3,6,16H2,1H3
InChIKeyZLUJVHHIYGRHQW-UHFFFAOYSA-N
MW233.29 g/mol
LogP1.79
Rot. Bonds1

About 5-(3-amino-1-methylpiperidin-2-yl)-2-fluorobenzonitrile

5-(3-amino-1-methylpiperidin-2-yl)-2-fluorobenzonitrile (PubChem CID 107936960) has the molecular formula C13H16FN3 and a molecular weight of 233.29 g/mol. Its IUPAC name is 5-(3-amino-1-methylpiperidin-2-yl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-(3-amino-1-methylpiperidin-2-yl)-2-fluorobenzonitrile
PubChem CID107936960
Molecular FormulaC13H16FN3
Molecular Weight233.29 g/mol
Exact Mass233.13
IUPAC Name5-(3-amino-1-methylpiperidin-2-yl)-2-fluorobenzonitrile
SMILESCN1CCCC(N)C1c1ccc(F)c(C#N)c1
InChIInChI=1S/C13H16FN3/c1-17-6-2-3-12(16)13(17)9-4-5-11(14)10(7-9)8-15/h4-5,7,12-13H,2-3,6,16H2,1H3
InChIKeyZLUJVHHIYGRHQW-UHFFFAOYSA-N
XLogP1.79
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3-amino-1-propan-2-ylazepan-2-yl)-2-fluorobenzonitrile
CID 107936990
5-(3-amino-6-oxo-1-propan-2-ylpiperidin-2-yl)-2-fluorobenzonitrile
CID 107936927
5-[3-amino-1-(2-methylpropyl)-5-oxopyrrolidin-2-yl]-2-fluorobenzonitrile
CID 107936946
1-tert-butyl-2-(3-chloro-4-fluorophenyl)piperidin-3-amine
CID 81159903
(2R,3R)-2-(4-fluorophenyl)-1-methylpyrrolidin-3-amine
CID 124709830
2-fluoro-5-(1-methyl-2H-pyridin-2-yl)benzonitrile
CID 144806361
5-(3-amino-1-propan-2-ylazepan-2-yl)-2-methoxybenzonitrile
CID 65341186
1-tert-butyl-2-(3-chloro-4-fluorophenyl)azepan-3-amine
CID 81159154
2-fluoro-5-piperidin-4-ylbenzonitrile
CID 16679511
2-(6-methoxy-3-pyridinyl)-1-methylpiperidin-3-amine
CID 114938614
2-methoxy-5-[1-methyl-3-(methylaminomethyl)azepan-2-yl]benzonitrile
CID 65336556
2-(5-chloro-2-fluorophenyl)-1-methylpyrrolidin-3-amine
CID 114866692

Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-1-methylpiperidin-2-yl)-2-fluorobenzonitrile?
The IUPAC name of 5-(3-amino-1-methylpiperidin-2-yl)-2-fluorobenzonitrile (CID 107936960) is 5-(3-amino-1-methylpiperidin-2-yl)-2-fluorobenzonitrile.
What is the SMILES notation for 5-(3-amino-1-methylpiperidin-2-yl)-2-fluorobenzonitrile?
The canonical SMILES for 5-(3-amino-1-methylpiperidin-2-yl)-2-fluorobenzonitrile is CN1CCCC(N)C1c1ccc(F)c(C#N)c1.
What is the InChIKey of 5-(3-amino-1-methylpiperidin-2-yl)-2-fluorobenzonitrile?
The InChIKey is ZLUJVHHIYGRHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3/c1-17-6-2-3-12(16)13(17)9-4-5-11(14)10(7-9)8-15/h4-5,7,12-13H,2-3,6,16H2,1H3.
What are the key properties of 5-(3-amino-1-methylpiperidin-2-yl)-2-fluorobenzonitrile?
5-(3-amino-1-methylpiperidin-2-yl)-2-fluorobenzonitrile has a molecular weight of 233.29 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-1-methylpiperidin-2-yl)-2-fluorobenzonitrile is sourced from PubChem (CID 107936960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).