5-fluoro-6-(3-methylbutan-2-yl)piperidine-3-carbonitrile

C11H19FN2 — CID 176610271

IUPAC5-fluoro-6-(3-methylbutan-2-yl)piperidine-3-carbonitrile
SMILESCC(C)C(C)C1NCC(C#N)CC1F
InChIInChI=1S/C11H19FN2/c1-7(2)8(3)11-10(12)4-9(5-13)6-14-11/h7-11,14H,4,6H2,1-3H3
InChIKeyHMZBOEGXRUQQQU-UHFFFAOYSA-N
MW198.28 g/mol
LogP2.12
Rot. Bonds2

About 5-fluoro-6-(3-methylbutan-2-yl)piperidine-3-carbonitrile

5-fluoro-6-(3-methylbutan-2-yl)piperidine-3-carbonitrile (PubChem CID 176610271) has the molecular formula C11H19FN2 and a molecular weight of 198.28 g/mol. Its IUPAC name is 5-fluoro-6-(3-methylbutan-2-yl)piperidine-3-carbonitrile.

Molecular Properties

Compound Name5-fluoro-6-(3-methylbutan-2-yl)piperidine-3-carbonitrile
PubChem CID176610271
Molecular FormulaC11H19FN2
Molecular Weight198.28 g/mol
Exact Mass198.15
IUPAC Name5-fluoro-6-(3-methylbutan-2-yl)piperidine-3-carbonitrile
SMILESCC(C)C(C)C1NCC(C#N)CC1F
InChIInChI=1S/C11H19FN2/c1-7(2)8(3)11-10(12)4-9(5-13)6-14-11/h7-11,14H,4,6H2,1-3H3
InChIKeyHMZBOEGXRUQQQU-UHFFFAOYSA-N
XLogP2.12
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.28
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-(3-methylbutan-2-yl)piperidine-3-carbonitrile?
The IUPAC name of 5-fluoro-6-(3-methylbutan-2-yl)piperidine-3-carbonitrile (CID 176610271) is 5-fluoro-6-(3-methylbutan-2-yl)piperidine-3-carbonitrile.
What is the SMILES notation for 5-fluoro-6-(3-methylbutan-2-yl)piperidine-3-carbonitrile?
The canonical SMILES for 5-fluoro-6-(3-methylbutan-2-yl)piperidine-3-carbonitrile is CC(C)C(C)C1NCC(C#N)CC1F.
What is the InChIKey of 5-fluoro-6-(3-methylbutan-2-yl)piperidine-3-carbonitrile?
The InChIKey is HMZBOEGXRUQQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19FN2/c1-7(2)8(3)11-10(12)4-9(5-13)6-14-11/h7-11,14H,4,6H2,1-3H3.
What are the key properties of 5-fluoro-6-(3-methylbutan-2-yl)piperidine-3-carbonitrile?
5-fluoro-6-(3-methylbutan-2-yl)piperidine-3-carbonitrile has a molecular weight of 198.28 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-(3-methylbutan-2-yl)piperidine-3-carbonitrile is sourced from PubChem (CID 176610271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).