2-[1-(3,3-difluorocyclobutanecarbonyl)-4-methylpiperidin-4-yl]acetonitrile;ethane

C15H24F2N2O — CID 145395209

IUPAC2-[1-(3,3-difluorocyclobutanecarbonyl)-4-methylpiperidin-4-yl]acetonitrile;ethane
SMILESCC.CC1(CC#N)CCN(C(=O)C2CC(F)(F)C2)CC1
InChIInChI=1S/C13H18F2N2O.C2H6/c1-12(2-5-16)3-6-17(7-4-12)11(18)10-8-13(14,15)9-10;1-2/h10H,2-4,6-9H2,1H3;1-2H3
InChIKeyWMWUCKFNYVHNAB-UHFFFAOYSA-N
MW286.37 g/mol
LogP3.60
Rot. Bonds2

About 2-[1-(3,3-difluorocyclobutanecarbonyl)-4-methylpiperidin-4-yl]acetonitrile;ethane

2-[1-(3,3-difluorocyclobutanecarbonyl)-4-methylpiperidin-4-yl]acetonitrile;ethane (PubChem CID 145395209) has the molecular formula C15H24F2N2O and a molecular weight of 286.37 g/mol. Its IUPAC name is 2-[1-(3,3-difluorocyclobutanecarbonyl)-4-methylpiperidin-4-yl]acetonitrile;ethane.

Molecular Properties

Compound Name2-[1-(3,3-difluorocyclobutanecarbonyl)-4-methylpiperidin-4-yl]acetonitrile;ethane
PubChem CID145395209
Molecular FormulaC15H24F2N2O
Molecular Weight286.37 g/mol
Exact Mass286.19
IUPAC Name2-[1-(3,3-difluorocyclobutanecarbonyl)-4-methylpiperidin-4-yl]acetonitrile;ethane
SMILESCC.CC1(CC#N)CCN(C(=O)C2CC(F)(F)C2)CC1
InChIInChI=1S/C13H18F2N2O.C2H6/c1-12(2-5-16)3-6-17(7-4-12)11(18)10-8-13(14,15)9-10;1-2/h10H,2-4,6-9H2,1H3;1-2H3
InChIKeyWMWUCKFNYVHNAB-UHFFFAOYSA-N
XLogP3.60
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,3-difluorocyclobutanecarbonyl)-4-methylpiperidin-4-yl]acetonitrile;ethane?
The IUPAC name of 2-[1-(3,3-difluorocyclobutanecarbonyl)-4-methylpiperidin-4-yl]acetonitrile;ethane (CID 145395209) is 2-[1-(3,3-difluorocyclobutanecarbonyl)-4-methylpiperidin-4-yl]acetonitrile;ethane.
What is the SMILES notation for 2-[1-(3,3-difluorocyclobutanecarbonyl)-4-methylpiperidin-4-yl]acetonitrile;ethane?
The canonical SMILES for 2-[1-(3,3-difluorocyclobutanecarbonyl)-4-methylpiperidin-4-yl]acetonitrile;ethane is CC.CC1(CC#N)CCN(C(=O)C2CC(F)(F)C2)CC1.
What is the InChIKey of 2-[1-(3,3-difluorocyclobutanecarbonyl)-4-methylpiperidin-4-yl]acetonitrile;ethane?
The InChIKey is WMWUCKFNYVHNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O.C2H6/c1-12(2-5-16)3-6-17(7-4-12)11(18)10-8-13(14,15)9-10;1-2/h10H,2-4,6-9H2,1H3;1-2H3.
What are the key properties of 2-[1-(3,3-difluorocyclobutanecarbonyl)-4-methylpiperidin-4-yl]acetonitrile;ethane?
2-[1-(3,3-difluorocyclobutanecarbonyl)-4-methylpiperidin-4-yl]acetonitrile;ethane has a molecular weight of 286.37 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,3-difluorocyclobutanecarbonyl)-4-methylpiperidin-4-yl]acetonitrile;ethane is sourced from PubChem (CID 145395209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).