3-(3,3-difluoropyrrolidin-1-ium-1-carbonyl)-1H-pyridin-4-one

C10H11F2N2O2+ — CID 164806287

IUPAC3-(3,3-difluoropyrrolidin-1-ium-1-carbonyl)-1H-pyridin-4-one
SMILESO=C(c1c[nH]ccc1=O)[NH+]1CCC(F)(F)C1
InChIInChI=1S/C10H10F2N2O2/c11-10(12)2-4-14(6-10)9(16)7-5-13-3-1-8(7)15/h1,3,5H,2,4,6H2,(H,13,15)/p+1
InChIKeyAETTYKSOXLEJQI-UHFFFAOYSA-O
MW229.21 g/mol
LogP-0.56
Rot. Bonds1

About 3-(3,3-difluoropyrrolidin-1-ium-1-carbonyl)-1H-pyridin-4-one

3-(3,3-difluoropyrrolidin-1-ium-1-carbonyl)-1H-pyridin-4-one (PubChem CID 164806287) has the molecular formula C10H11F2N2O2+ and a molecular weight of 229.21 g/mol. Its IUPAC name is 3-(3,3-difluoropyrrolidin-1-ium-1-carbonyl)-1H-pyridin-4-one.

Molecular Properties

Compound Name3-(3,3-difluoropyrrolidin-1-ium-1-carbonyl)-1H-pyridin-4-one
PubChem CID164806287
Molecular FormulaC10H11F2N2O2+
Molecular Weight229.21 g/mol
Exact Mass229.08
IUPAC Name3-(3,3-difluoropyrrolidin-1-ium-1-carbonyl)-1H-pyridin-4-one
SMILESO=C(c1c[nH]ccc1=O)[NH+]1CCC(F)(F)C1
InChIInChI=1S/C10H10F2N2O2/c11-10(12)2-4-14(6-10)9(16)7-5-13-3-1-8(7)15/h1,3,5H,2,4,6H2,(H,13,15)/p+1
InChIKeyAETTYKSOXLEJQI-UHFFFAOYSA-O
XLogP-0.56
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.21
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluoropyrrolidin-1-ium-1-carbonyl)-1H-pyridin-4-one?
The IUPAC name of 3-(3,3-difluoropyrrolidin-1-ium-1-carbonyl)-1H-pyridin-4-one (CID 164806287) is 3-(3,3-difluoropyrrolidin-1-ium-1-carbonyl)-1H-pyridin-4-one.
What is the SMILES notation for 3-(3,3-difluoropyrrolidin-1-ium-1-carbonyl)-1H-pyridin-4-one?
The canonical SMILES for 3-(3,3-difluoropyrrolidin-1-ium-1-carbonyl)-1H-pyridin-4-one is O=C(c1c[nH]ccc1=O)[NH+]1CCC(F)(F)C1.
What is the InChIKey of 3-(3,3-difluoropyrrolidin-1-ium-1-carbonyl)-1H-pyridin-4-one?
The InChIKey is AETTYKSOXLEJQI-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H10F2N2O2/c11-10(12)2-4-14(6-10)9(16)7-5-13-3-1-8(7)15/h1,3,5H,2,4,6H2,(H,13,15)/p+1.
What are the key properties of 3-(3,3-difluoropyrrolidin-1-ium-1-carbonyl)-1H-pyridin-4-one?
3-(3,3-difluoropyrrolidin-1-ium-1-carbonyl)-1H-pyridin-4-one has a molecular weight of 229.21 g/mol, XLogP of -0.56, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluoropyrrolidin-1-ium-1-carbonyl)-1H-pyridin-4-one is sourced from PubChem (CID 164806287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).