3,3,3-trifluoro-1-[(3S)-3-[(6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one

C13H15F3N2O2 — CID 129417643

IUPAC3,3,3-trifluoro-1-[(3S)-3-[(6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one
SMILESCc1cccc(O[C@H]2CCN(C(=O)CC(F)(F)F)C2)n1
InChIInChI=1S/C13H15F3N2O2/c1-9-3-2-4-11(17-9)20-10-5-6-18(8-10)12(19)7-13(14,15)16/h2-4,10H,5-8H2,1H3/t10-/m0/s1
InChIKeyQNVDTFNFSLKQAT-JTQLQIEISA-N
MW288.27 g/mol
LogP2.32
Rot. Bonds3

About 3,3,3-trifluoro-1-[(3S)-3-[(6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one

3,3,3-trifluoro-1-[(3S)-3-[(6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one (PubChem CID 129417643) has the molecular formula C13H15F3N2O2 and a molecular weight of 288.27 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[(3S)-3-[(6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-[(3S)-3-[(6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one
PubChem CID129417643
Molecular FormulaC13H15F3N2O2
Molecular Weight288.27 g/mol
Exact Mass288.11
IUPAC Name3,3,3-trifluoro-1-[(3S)-3-[(6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one
SMILESCc1cccc(O[C@H]2CCN(C(=O)CC(F)(F)F)C2)n1
InChIInChI=1S/C13H15F3N2O2/c1-9-3-2-4-11(17-9)20-10-5-6-18(8-10)12(19)7-13(14,15)16/h2-4,10H,5-8H2,1H3/t10-/m0/s1
InChIKeyQNVDTFNFSLKQAT-JTQLQIEISA-N
XLogP2.32
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[(3S)-3-[(6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-[(3S)-3-[(6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one (CID 129417643) is 3,3,3-trifluoro-1-[(3S)-3-[(6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-[(3S)-3-[(6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-[(3S)-3-[(6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one is Cc1cccc(O[C@H]2CCN(C(=O)CC(F)(F)F)C2)n1.
What is the InChIKey of 3,3,3-trifluoro-1-[(3S)-3-[(6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one?
The InChIKey is QNVDTFNFSLKQAT-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15F3N2O2/c1-9-3-2-4-11(17-9)20-10-5-6-18(8-10)12(19)7-13(14,15)16/h2-4,10H,5-8H2,1H3/t10-/m0/s1.
What are the key properties of 3,3,3-trifluoro-1-[(3S)-3-[(6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one?
3,3,3-trifluoro-1-[(3S)-3-[(6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one has a molecular weight of 288.27 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-[(3S)-3-[(6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 129417643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).