1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone

C13H17F4N3O2 — CID 70748224

IUPAC1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone
SMILESO=C(COCC(F)(F)C(F)F)N1CCC(c2ncc[nH]2)CC1
InChIInChI=1S/C13H17F4N3O2/c14-12(15)13(16,17)8-22-7-10(21)20-5-1-9(2-6-20)11-18-3-4-19-11/h3-4,9,12H,1-2,5-8H2,(H,18,19)
InChIKeyCQDWPCAZVDGMNX-UHFFFAOYSA-N
MW323.29 g/mol
LogP2.03
Rot. Bonds6

About 1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone

1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone (PubChem CID 70748224) has the molecular formula C13H17F4N3O2 and a molecular weight of 323.29 g/mol. Its IUPAC name is 1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone.

Molecular Properties

Compound Name1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone
PubChem CID70748224
Molecular FormulaC13H17F4N3O2
Molecular Weight323.29 g/mol
Exact Mass323.13
IUPAC Name1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone
SMILESO=C(COCC(F)(F)C(F)F)N1CCC(c2ncc[nH]2)CC1
InChIInChI=1S/C13H17F4N3O2/c14-12(15)13(16,17)8-22-7-10(21)20-5-1-9(2-6-20)11-18-3-4-19-11/h3-4,9,12H,1-2,5-8H2,(H,18,19)
InChIKeyCQDWPCAZVDGMNX-UHFFFAOYSA-N
XLogP2.03
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone?
The IUPAC name of 1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone (CID 70748224) is 1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone.
What is the SMILES notation for 1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone?
The canonical SMILES for 1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone is O=C(COCC(F)(F)C(F)F)N1CCC(c2ncc[nH]2)CC1.
What is the InChIKey of 1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone?
The InChIKey is CQDWPCAZVDGMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F4N3O2/c14-12(15)13(16,17)8-22-7-10(21)20-5-1-9(2-6-20)11-18-3-4-19-11/h3-4,9,12H,1-2,5-8H2,(H,18,19).
What are the key properties of 1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone?
1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone has a molecular weight of 323.29 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone is sourced from PubChem (CID 70748224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).