2-(4-fluoro-1-methanimidoylpiperidin-4-yl)butanenitrile

C10H16FN3 — CID 145286913

IUPAC2-(4-fluoro-1-methanimidoylpiperidin-4-yl)butanenitrile
SMILES[H]/N=C/N1CCC(F)(C(C#N)CC)CC1
InChIInChI=1S/C10H16FN3/c1-2-9(7-12)10(11)3-5-14(8-13)6-4-10/h8-9,13H,2-6H2,1H3/b13-8+
InChIKeyUUJKLWGBGGBLSC-MDWZMJQESA-N
MW197.26 g/mol
LogP1.95
Rot. Bonds3

About 2-(4-fluoro-1-methanimidoylpiperidin-4-yl)butanenitrile

2-(4-fluoro-1-methanimidoylpiperidin-4-yl)butanenitrile (PubChem CID 145286913) has the molecular formula C10H16FN3 and a molecular weight of 197.26 g/mol. Its IUPAC name is 2-(4-fluoro-1-methanimidoylpiperidin-4-yl)butanenitrile.

Molecular Properties

Compound Name2-(4-fluoro-1-methanimidoylpiperidin-4-yl)butanenitrile
PubChem CID145286913
Molecular FormulaC10H16FN3
Molecular Weight197.26 g/mol
Exact Mass197.13
IUPAC Name2-(4-fluoro-1-methanimidoylpiperidin-4-yl)butanenitrile
SMILES[H]/N=C/N1CCC(F)(C(C#N)CC)CC1
InChIInChI=1S/C10H16FN3/c1-2-9(7-12)10(11)3-5-14(8-13)6-4-10/h8-9,13H,2-6H2,1H3/b13-8+
InChIKeyUUJKLWGBGGBLSC-MDWZMJQESA-N
XLogP1.95
TPSA50.88 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-1-methanimidoylpiperidin-4-yl)butanenitrile?
The IUPAC name of 2-(4-fluoro-1-methanimidoylpiperidin-4-yl)butanenitrile (CID 145286913) is 2-(4-fluoro-1-methanimidoylpiperidin-4-yl)butanenitrile.
What is the SMILES notation for 2-(4-fluoro-1-methanimidoylpiperidin-4-yl)butanenitrile?
The canonical SMILES for 2-(4-fluoro-1-methanimidoylpiperidin-4-yl)butanenitrile is [H]/N=C/N1CCC(F)(C(C#N)CC)CC1.
What is the InChIKey of 2-(4-fluoro-1-methanimidoylpiperidin-4-yl)butanenitrile?
The InChIKey is UUJKLWGBGGBLSC-MDWZMJQESA-N. The full InChI is InChI=1S/C10H16FN3/c1-2-9(7-12)10(11)3-5-14(8-13)6-4-10/h8-9,13H,2-6H2,1H3/b13-8+.
What are the key properties of 2-(4-fluoro-1-methanimidoylpiperidin-4-yl)butanenitrile?
2-(4-fluoro-1-methanimidoylpiperidin-4-yl)butanenitrile has a molecular weight of 197.26 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-1-methanimidoylpiperidin-4-yl)butanenitrile is sourced from PubChem (CID 145286913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).