(1,5-dimethylpyrrolidin-3-yl) 2,2,2-trifluoroacetate

C8H12F3NO2 — CID 20701096

IUPAC(1,5-dimethylpyrrolidin-3-yl) 2,2,2-trifluoroacetate
SMILESCC1CC(OC(=O)C(F)(F)F)CN1C
InChIInChI=1S/C8H12F3NO2/c1-5-3-6(4-12(5)2)14-7(13)8(9,10)11/h5-6H,3-4H2,1-2H3
InChIKeyDPBBMZVKNPSERK-UHFFFAOYSA-N
MW211.18 g/mol
LogP1.18
Rot. Bonds1

About (1,5-dimethylpyrrolidin-3-yl) 2,2,2-trifluoroacetate

(1,5-dimethylpyrrolidin-3-yl) 2,2,2-trifluoroacetate (PubChem CID 20701096) has the molecular formula C8H12F3NO2 and a molecular weight of 211.18 g/mol. Its IUPAC name is (1,5-dimethylpyrrolidin-3-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(1,5-dimethylpyrrolidin-3-yl) 2,2,2-trifluoroacetate
PubChem CID20701096
Molecular FormulaC8H12F3NO2
Molecular Weight211.18 g/mol
Exact Mass211.08
IUPAC Name(1,5-dimethylpyrrolidin-3-yl) 2,2,2-trifluoroacetate
SMILESCC1CC(OC(=O)C(F)(F)F)CN1C
InChIInChI=1S/C8H12F3NO2/c1-5-3-6(4-12(5)2)14-7(13)8(9,10)11/h5-6H,3-4H2,1-2H3
InChIKeyDPBBMZVKNPSERK-UHFFFAOYSA-N
XLogP1.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1,5-dimethylpyrrolidin-3-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (1,5-dimethylpyrrolidin-3-yl) 2,2,2-trifluoroacetate (CID 20701096) is (1,5-dimethylpyrrolidin-3-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (1,5-dimethylpyrrolidin-3-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (1,5-dimethylpyrrolidin-3-yl) 2,2,2-trifluoroacetate is CC1CC(OC(=O)C(F)(F)F)CN1C.
What is the InChIKey of (1,5-dimethylpyrrolidin-3-yl) 2,2,2-trifluoroacetate?
The InChIKey is DPBBMZVKNPSERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO2/c1-5-3-6(4-12(5)2)14-7(13)8(9,10)11/h5-6H,3-4H2,1-2H3.
What are the key properties of (1,5-dimethylpyrrolidin-3-yl) 2,2,2-trifluoroacetate?
(1,5-dimethylpyrrolidin-3-yl) 2,2,2-trifluoroacetate has a molecular weight of 211.18 g/mol, XLogP of 1.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,5-dimethylpyrrolidin-3-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 20701096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).