4,4,4-trifluoro-1-(4-methoxypyrrolidin-2-yl)butan-1-one

C9H14F3NO2 — CID 116560728

IUPAC4,4,4-trifluoro-1-(4-methoxypyrrolidin-2-yl)butan-1-one
SMILESCOC1CNC(C(=O)CCC(F)(F)F)C1
InChIInChI=1S/C9H14F3NO2/c1-15-6-4-7(13-5-6)8(14)2-3-9(10,11)12/h6-7,13H,2-5H2,1H3
InChIKeyDSAZKOOBOFIDBU-UHFFFAOYSA-N
MW225.21 g/mol
LogP1.27
Rot. Bonds4

About 4,4,4-trifluoro-1-(4-methoxypyrrolidin-2-yl)butan-1-one

4,4,4-trifluoro-1-(4-methoxypyrrolidin-2-yl)butan-1-one (PubChem CID 116560728) has the molecular formula C9H14F3NO2 and a molecular weight of 225.21 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(4-methoxypyrrolidin-2-yl)butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(4-methoxypyrrolidin-2-yl)butan-1-one
PubChem CID116560728
Molecular FormulaC9H14F3NO2
Molecular Weight225.21 g/mol
Exact Mass225.10
IUPAC Name4,4,4-trifluoro-1-(4-methoxypyrrolidin-2-yl)butan-1-one
SMILESCOC1CNC(C(=O)CCC(F)(F)F)C1
InChIInChI=1S/C9H14F3NO2/c1-15-6-4-7(13-5-6)8(14)2-3-9(10,11)12/h6-7,13H,2-5H2,1H3
InChIKeyDSAZKOOBOFIDBU-UHFFFAOYSA-N
XLogP1.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methoxypyrrolidin-2-yl)-2,2-dimethylpropan-1-one
CID 116560655
1-(4-methoxypyrrolidin-2-yl)-2-propoxyethanone
CID 116560666
4-methoxypyrrolidine-2-carboxylic acid;hydrochloride
CID 77213691
methyl (2S,4S)-4-methoxypyrrolidine-2-carboxylate
CID 14036209
ethyl 4-methoxypyrrolidine-2-carboxylate
CID 43119085
tert-butyl (2S)-4-methoxypyrrolidine-2-carboxylate
CID 54187646
4-methoxy-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrrolidine-2-carboxamide
CID 61214360
(2R,4R)-4-methoxypyrrolidine-2-carbothioamide
CID 87536382
(2S,4S)-N,4-dimethoxypyrrolidine-2-carboxamide;hydrochloride
CID 130657923
propan-2-yl 4-methoxypyrrolidine-2-carboxylate
CID 43628494
1-[(2S,4S)-4-hydroxypyrrolidin-2-yl]ethanone;1-[(2R)-4-methoxypyrrolidin-2-yl]ethanone;1-[(2S)-4-methoxypyrrolidin-2-yl]ethanone
CID 91335246
cyclopropylmethyl 4-methoxypyrrolidine-2-carboxylate
CID 61151115

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(4-methoxypyrrolidin-2-yl)butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-(4-methoxypyrrolidin-2-yl)butan-1-one (CID 116560728) is 4,4,4-trifluoro-1-(4-methoxypyrrolidin-2-yl)butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(4-methoxypyrrolidin-2-yl)butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-(4-methoxypyrrolidin-2-yl)butan-1-one is COC1CNC(C(=O)CCC(F)(F)F)C1.
What is the InChIKey of 4,4,4-trifluoro-1-(4-methoxypyrrolidin-2-yl)butan-1-one?
The InChIKey is DSAZKOOBOFIDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO2/c1-15-6-4-7(13-5-6)8(14)2-3-9(10,11)12/h6-7,13H,2-5H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-(4-methoxypyrrolidin-2-yl)butan-1-one?
4,4,4-trifluoro-1-(4-methoxypyrrolidin-2-yl)butan-1-one has a molecular weight of 225.21 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(4-methoxypyrrolidin-2-yl)butan-1-one is sourced from PubChem (CID 116560728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).