3-(4-fluoro-4-propan-2-ylpiperidin-1-yl)-3-oxopropanenitrile

C11H17FN2O — CID 71085223

IUPAC3-(4-fluoro-4-propan-2-ylpiperidin-1-yl)-3-oxopropanenitrile
SMILESCC(C)C1(F)CCN(C(=O)CC#N)CC1
InChIInChI=1S/C11H17FN2O/c1-9(2)11(12)4-7-14(8-5-11)10(15)3-6-13/h9H,3-5,7-8H2,1-2H3
InChIKeyRJCNOABMDFIXHK-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.89
Rot. Bonds2

About 3-(4-fluoro-4-propan-2-ylpiperidin-1-yl)-3-oxopropanenitrile

3-(4-fluoro-4-propan-2-ylpiperidin-1-yl)-3-oxopropanenitrile (PubChem CID 71085223) has the molecular formula C11H17FN2O and a molecular weight of 212.27 g/mol. Its IUPAC name is 3-(4-fluoro-4-propan-2-ylpiperidin-1-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(4-fluoro-4-propan-2-ylpiperidin-1-yl)-3-oxopropanenitrile
PubChem CID71085223
Molecular FormulaC11H17FN2O
Molecular Weight212.27 g/mol
Exact Mass212.13
IUPAC Name3-(4-fluoro-4-propan-2-ylpiperidin-1-yl)-3-oxopropanenitrile
SMILESCC(C)C1(F)CCN(C(=O)CC#N)CC1
InChIInChI=1S/C11H17FN2O/c1-9(2)11(12)4-7-14(8-5-11)10(15)3-6-13/h9H,3-5,7-8H2,1-2H3
InChIKeyRJCNOABMDFIXHK-UHFFFAOYSA-N
XLogP1.89
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-Methylpiperidino)-3-oxopropanenitrile
CID 300920
1-Acetylpiperidine-3-carbonitrile
CID 64443558
1-Acetylpiperidine-4-carbonitrile
CID 2756286
5-[(3S)-3-fluoro-3-methylpiperidin-1-yl]-5-oxopentanenitrile
CID 129349436
1-(3-Fluoro-3-methylpiperidin-1-yl)-2-methylpropan-1-one
CID 58101535
3,3,3-trifluoro-1-[(3S)-3-propan-2-ylpiperidin-1-yl]propan-1-one
CID 58394485
3-(3-Tert-butyl-4-fluoropiperidin-1-yl)-3-oxopropanenitrile
CID 58394930
2,2,2-Trifluoro-1-(4-propan-2-ylpiperidin-1-yl)ethanone
CID 58901636
1-(4-Fluoro-4-propan-2-ylpiperidin-1-yl)ethanone
CID 59291628
3-(3-Ethyl-4-fluoropiperidin-1-yl)-3-oxopropanenitrile
CID 68260675
1-(3-Ethyl-4-methylpiperidin-1-yl)-3,3,3-trifluoropropan-1-one
CID 68350212
1-[4-(3,3-Dimethylbutan-2-yl)-4-fluoropiperidin-1-yl]propan-1-one
CID 71102055

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-4-propan-2-ylpiperidin-1-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(4-fluoro-4-propan-2-ylpiperidin-1-yl)-3-oxopropanenitrile (CID 71085223) is 3-(4-fluoro-4-propan-2-ylpiperidin-1-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(4-fluoro-4-propan-2-ylpiperidin-1-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(4-fluoro-4-propan-2-ylpiperidin-1-yl)-3-oxopropanenitrile is CC(C)C1(F)CCN(C(=O)CC#N)CC1.
What is the InChIKey of 3-(4-fluoro-4-propan-2-ylpiperidin-1-yl)-3-oxopropanenitrile?
The InChIKey is RJCNOABMDFIXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN2O/c1-9(2)11(12)4-7-14(8-5-11)10(15)3-6-13/h9H,3-5,7-8H2,1-2H3.
What are the key properties of 3-(4-fluoro-4-propan-2-ylpiperidin-1-yl)-3-oxopropanenitrile?
3-(4-fluoro-4-propan-2-ylpiperidin-1-yl)-3-oxopropanenitrile has a molecular weight of 212.27 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-4-propan-2-ylpiperidin-1-yl)-3-oxopropanenitrile is sourced from PubChem (CID 71085223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).