1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone

C9H14F3NO3 — CID 104956182

IUPAC1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
SMILESO=C(COCC(F)(F)F)N1CCCC1CO
InChIInChI=1S/C9H14F3NO3/c10-9(11,12)6-16-5-8(15)13-3-1-2-7(13)4-14/h7,14H,1-6H2
InChIKeyDLVQHZTVTDBHDE-UHFFFAOYSA-N
MW241.21 g/mol
LogP0.55
Rot. Bonds4

About 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone

1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone (PubChem CID 104956182) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
PubChem CID104956182
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Name1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
SMILESO=C(COCC(F)(F)F)N1CCCC1CO
InChIInChI=1S/C9H14F3NO3/c10-9(11,12)6-16-5-8(15)13-3-1-2-7(13)4-14/h7,14H,1-6H2
InChIKeyDLVQHZTVTDBHDE-UHFFFAOYSA-N
XLogP0.55
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 103212279
1-[2-(chloromethyl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 103212144
1-[2-(aminomethyl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 113265479
1-[2-(aminomethyl)azepan-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 103213013
2-ethoxy-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 61410962
3,3,3-trifluoro-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 79029042
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methoxyethoxy)ethanone
CID 66261434
2-(2-aminoethoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 107217978
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 103940379
3-chloro-1-[2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 61409554
1-[(2R)-2-[(1R,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 129447529
2-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethoxy]-1-[2-(trifluoromethyl)pyrrolidin-1-yl]ethanone
CID 142792132

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The IUPAC name of 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone (CID 104956182) is 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone.
What is the SMILES notation for 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The canonical SMILES for 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone is O=C(COCC(F)(F)F)N1CCCC1CO.
What is the InChIKey of 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The InChIKey is DLVQHZTVTDBHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3/c10-9(11,12)6-16-5-8(15)13-3-1-2-7(13)4-14/h7,14H,1-6H2.
What are the key properties of 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone has a molecular weight of 241.21 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone is sourced from PubChem (CID 104956182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).