3-(3-fluoropiperidin-1-yl)-2-methyl-3-oxopropanenitrile

C9H13FN2O — CID 164659440

IUPAC3-(3-fluoropiperidin-1-yl)-2-methyl-3-oxopropanenitrile
SMILESCC(C#N)C(=O)N1CCCC(F)C1
InChIInChI=1S/C9H13FN2O/c1-7(5-11)9(13)12-4-2-3-8(10)6-12/h7-8H,2-4,6H2,1H3
InChIKeyXEORLRRISXCQNC-UHFFFAOYSA-N
MW184.21 g/mol
LogP1.11
Rot. Bonds1

About 3-(3-fluoropiperidin-1-yl)-2-methyl-3-oxopropanenitrile

3-(3-fluoropiperidin-1-yl)-2-methyl-3-oxopropanenitrile (PubChem CID 164659440) has the molecular formula C9H13FN2O and a molecular weight of 184.21 g/mol. Its IUPAC name is 3-(3-fluoropiperidin-1-yl)-2-methyl-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(3-fluoropiperidin-1-yl)-2-methyl-3-oxopropanenitrile
PubChem CID164659440
Molecular FormulaC9H13FN2O
Molecular Weight184.21 g/mol
Exact Mass184.10
IUPAC Name3-(3-fluoropiperidin-1-yl)-2-methyl-3-oxopropanenitrile
SMILESCC(C#N)C(=O)N1CCCC(F)C1
InChIInChI=1S/C9H13FN2O/c1-7(5-11)9(13)12-4-2-3-8(10)6-12/h7-8H,2-4,6H2,1H3
InChIKeyXEORLRRISXCQNC-UHFFFAOYSA-N
XLogP1.11
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.21
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoropiperidin-1-yl)-2-methyl-3-oxopropanenitrile?
The IUPAC name of 3-(3-fluoropiperidin-1-yl)-2-methyl-3-oxopropanenitrile (CID 164659440) is 3-(3-fluoropiperidin-1-yl)-2-methyl-3-oxopropanenitrile.
What is the SMILES notation for 3-(3-fluoropiperidin-1-yl)-2-methyl-3-oxopropanenitrile?
The canonical SMILES for 3-(3-fluoropiperidin-1-yl)-2-methyl-3-oxopropanenitrile is CC(C#N)C(=O)N1CCCC(F)C1.
What is the InChIKey of 3-(3-fluoropiperidin-1-yl)-2-methyl-3-oxopropanenitrile?
The InChIKey is XEORLRRISXCQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN2O/c1-7(5-11)9(13)12-4-2-3-8(10)6-12/h7-8H,2-4,6H2,1H3.
What are the key properties of 3-(3-fluoropiperidin-1-yl)-2-methyl-3-oxopropanenitrile?
3-(3-fluoropiperidin-1-yl)-2-methyl-3-oxopropanenitrile has a molecular weight of 184.21 g/mol, XLogP of 1.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoropiperidin-1-yl)-2-methyl-3-oxopropanenitrile is sourced from PubChem (CID 164659440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).