2,2,2-trifluoro-1-[3-fluoro-3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone

C10H8F5N3O — CID 162464598

IUPAC2,2,2-trifluoro-1-[3-fluoro-3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(N1CCC(F)(c2ncc(F)cn2)C1)C(F)(F)F
InChIInChI=1S/C10H8F5N3O/c11-6-3-16-7(17-4-6)9(12)1-2-18(5-9)8(19)10(13,14)15/h3-4H,1-2,5H2
InChIKeyKKLYXJYIKKAANB-UHFFFAOYSA-N
MW281.18 g/mol
LogP1.58
Rot. Bonds1

About 2,2,2-trifluoro-1-[3-fluoro-3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone

2,2,2-trifluoro-1-[3-fluoro-3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone (PubChem CID 162464598) has the molecular formula C10H8F5N3O and a molecular weight of 281.18 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[3-fluoro-3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[3-fluoro-3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone
PubChem CID162464598
Molecular FormulaC10H8F5N3O
Molecular Weight281.18 g/mol
Exact Mass281.06
IUPAC Name2,2,2-trifluoro-1-[3-fluoro-3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(N1CCC(F)(c2ncc(F)cn2)C1)C(F)(F)F
InChIInChI=1S/C10H8F5N3O/c11-6-3-16-7(17-4-6)9(12)1-2-18(5-9)8(19)10(13,14)15/h3-4H,1-2,5H2
InChIKeyKKLYXJYIKKAANB-UHFFFAOYSA-N
XLogP1.58
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.18
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[3-fluoro-3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[3-fluoro-3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone (CID 162464598) is 2,2,2-trifluoro-1-[3-fluoro-3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[3-fluoro-3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[3-fluoro-3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone is O=C(N1CCC(F)(c2ncc(F)cn2)C1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[3-fluoro-3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is KKLYXJYIKKAANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F5N3O/c11-6-3-16-7(17-4-6)9(12)1-2-18(5-9)8(19)10(13,14)15/h3-4H,1-2,5H2.
What are the key properties of 2,2,2-trifluoro-1-[3-fluoro-3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone?
2,2,2-trifluoro-1-[3-fluoro-3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 281.18 g/mol, XLogP of 1.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[3-fluoro-3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 162464598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).