2,2,2-trifluoro-1-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]ethanone

C9H14F3NO2 — CID 89059468

IUPAC2,2,2-trifluoro-1-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]ethanone
SMILESCC(C)O[C@H]1CCN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C9H14F3NO2/c1-6(2)15-7-3-4-13(5-7)8(14)9(10,11)12/h6-7H,3-5H2,1-2H3/t7-/m0/s1
InChIKeyDLRMJWMROIGYTI-ZETCQYMHSA-N
MW225.21 g/mol
LogP1.57
Rot. Bonds2

About 2,2,2-trifluoro-1-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]ethanone

2,2,2-trifluoro-1-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]ethanone (PubChem CID 89059468) has the molecular formula C9H14F3NO2 and a molecular weight of 225.21 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]ethanone
PubChem CID89059468
Molecular FormulaC9H14F3NO2
Molecular Weight225.21 g/mol
Exact Mass225.10
IUPAC Name2,2,2-trifluoro-1-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]ethanone
SMILESCC(C)O[C@H]1CCN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C9H14F3NO2/c1-6(2)15-7-3-4-13(5-7)8(14)9(10,11)12/h6-7H,3-5H2,1-2H3/t7-/m0/s1
InChIKeyDLRMJWMROIGYTI-ZETCQYMHSA-N
XLogP1.57
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Pyrrolidin-1-yl-2-(2,2,2-trifluoroethoxy)propan-1-one
CID 45887329
1-Methyl-3-(3,3,3-trifluoropropoxy)pyrrolidine
CID 18722936
1-[(4R)-3-fluoro-4-methoxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 58790026
1-(2-Ethylmorpholin-4-yl)-2,2,2-trifluoroethanone
CID 62733177
tert-butyl (3S)-3-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate
CID 66803241
2,2,2-trifluoro-N-methyl-N-(2-propan-2-yloxyethyl)acetamide
CID 80716520
[1-(2,2,2-Trifluoroacetyl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate
CID 85886541
tert-Butyl (3R)-3-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate
CID 86710530
[2,4,5-Trifluoro-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl] acetate
CID 88120980
1-[(4R)-3-fluoro-4-methoxypyrrolidin-1-yl]propan-1-one
CID 89231844
1-[(4R)-3,3-difluoro-4-methoxypyrrolidin-1-yl]-2-hydroxyethanone
CID 121246744
1-[(4S)-4-ethoxy-3,3-difluoropyrrolidin-1-yl]-2-hydroxyethanone
CID 121246747

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]ethanone (CID 89059468) is 2,2,2-trifluoro-1-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]ethanone is CC(C)O[C@H]1CCN(C(=O)C(F)(F)F)C1.
What is the InChIKey of 2,2,2-trifluoro-1-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]ethanone?
The InChIKey is DLRMJWMROIGYTI-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H14F3NO2/c1-6(2)15-7-3-4-13(5-7)8(14)9(10,11)12/h6-7H,3-5H2,1-2H3/t7-/m0/s1.
What are the key properties of 2,2,2-trifluoro-1-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]ethanone?
2,2,2-trifluoro-1-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]ethanone has a molecular weight of 225.21 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 89059468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).