3-[1-(2,2-difluoroethyl)imidazol-2-yl]-1-piperidin-1-ylpropan-1-one

C13H19F2N3O — CID 134220588

IUPAC3-[1-(2,2-difluoroethyl)imidazol-2-yl]-1-piperidin-1-ylpropan-1-one
SMILESO=C(CCc1nccn1CC(F)F)N1CCCCC1
InChIInChI=1S/C13H19F2N3O/c14-11(15)10-18-9-6-16-12(18)4-5-13(19)17-7-2-1-3-8-17/h6,9,11H,1-5,7-8,10H2
InChIKeyULTOFDXUFYTKHD-UHFFFAOYSA-N
MW271.31 g/mol
LogP2.09
Rot. Bonds5

About 3-[1-(2,2-difluoroethyl)imidazol-2-yl]-1-piperidin-1-ylpropan-1-one

3-[1-(2,2-difluoroethyl)imidazol-2-yl]-1-piperidin-1-ylpropan-1-one (PubChem CID 134220588) has the molecular formula C13H19F2N3O and a molecular weight of 271.31 g/mol. Its IUPAC name is 3-[1-(2,2-difluoroethyl)imidazol-2-yl]-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[1-(2,2-difluoroethyl)imidazol-2-yl]-1-piperidin-1-ylpropan-1-one
PubChem CID134220588
Molecular FormulaC13H19F2N3O
Molecular Weight271.31 g/mol
Exact Mass271.15
IUPAC Name3-[1-(2,2-difluoroethyl)imidazol-2-yl]-1-piperidin-1-ylpropan-1-one
SMILESO=C(CCc1nccn1CC(F)F)N1CCCCC1
InChIInChI=1S/C13H19F2N3O/c14-11(15)10-18-9-6-16-12(18)4-5-13(19)17-7-2-1-3-8-17/h6,9,11H,1-5,7-8,10H2
InChIKeyULTOFDXUFYTKHD-UHFFFAOYSA-N
XLogP2.09
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,2-difluoroethyl)imidazol-2-yl]-1-piperidin-1-ylpropan-1-one?
The IUPAC name of 3-[1-(2,2-difluoroethyl)imidazol-2-yl]-1-piperidin-1-ylpropan-1-one (CID 134220588) is 3-[1-(2,2-difluoroethyl)imidazol-2-yl]-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[1-(2,2-difluoroethyl)imidazol-2-yl]-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for 3-[1-(2,2-difluoroethyl)imidazol-2-yl]-1-piperidin-1-ylpropan-1-one is O=C(CCc1nccn1CC(F)F)N1CCCCC1.
What is the InChIKey of 3-[1-(2,2-difluoroethyl)imidazol-2-yl]-1-piperidin-1-ylpropan-1-one?
The InChIKey is ULTOFDXUFYTKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3O/c14-11(15)10-18-9-6-16-12(18)4-5-13(19)17-7-2-1-3-8-17/h6,9,11H,1-5,7-8,10H2.
What are the key properties of 3-[1-(2,2-difluoroethyl)imidazol-2-yl]-1-piperidin-1-ylpropan-1-one?
3-[1-(2,2-difluoroethyl)imidazol-2-yl]-1-piperidin-1-ylpropan-1-one has a molecular weight of 271.31 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,2-difluoroethyl)imidazol-2-yl]-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 134220588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).