3-methyl-1-[3-(trifluoromethyl)oxiran-2-yl]pyrrolidine

C8H12F3NO — CID 123221015

IUPAC3-methyl-1-[3-(trifluoromethyl)oxiran-2-yl]pyrrolidine
SMILESCC1CCN(C2OC2C(F)(F)F)C1
InChIInChI=1S/C8H12F3NO/c1-5-2-3-12(4-5)7-6(13-7)8(9,10)11/h5-7H,2-4H2,1H3
InChIKeyPNKQGWNOTJCHLI-UHFFFAOYSA-N
MW195.18 g/mol
LogP1.62
Rot. Bonds1

About 3-methyl-1-[3-(trifluoromethyl)oxiran-2-yl]pyrrolidine

3-methyl-1-[3-(trifluoromethyl)oxiran-2-yl]pyrrolidine (PubChem CID 123221015) has the molecular formula C8H12F3NO and a molecular weight of 195.18 g/mol. Its IUPAC name is 3-methyl-1-[3-(trifluoromethyl)oxiran-2-yl]pyrrolidine.

Molecular Properties

Compound Name3-methyl-1-[3-(trifluoromethyl)oxiran-2-yl]pyrrolidine
PubChem CID123221015
Molecular FormulaC8H12F3NO
Molecular Weight195.18 g/mol
Exact Mass195.09
IUPAC Name3-methyl-1-[3-(trifluoromethyl)oxiran-2-yl]pyrrolidine
SMILESCC1CCN(C2OC2C(F)(F)F)C1
InChIInChI=1S/C8H12F3NO/c1-5-2-3-12(4-5)7-6(13-7)8(9,10)11/h5-7H,2-4H2,1H3
InChIKeyPNKQGWNOTJCHLI-UHFFFAOYSA-N
XLogP1.62
TPSA15.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.18
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-(trifluoromethyl)oxiran-2-yl]pyrrolidine?
The IUPAC name of 3-methyl-1-[3-(trifluoromethyl)oxiran-2-yl]pyrrolidine (CID 123221015) is 3-methyl-1-[3-(trifluoromethyl)oxiran-2-yl]pyrrolidine.
What is the SMILES notation for 3-methyl-1-[3-(trifluoromethyl)oxiran-2-yl]pyrrolidine?
The canonical SMILES for 3-methyl-1-[3-(trifluoromethyl)oxiran-2-yl]pyrrolidine is CC1CCN(C2OC2C(F)(F)F)C1.
What is the InChIKey of 3-methyl-1-[3-(trifluoromethyl)oxiran-2-yl]pyrrolidine?
The InChIKey is PNKQGWNOTJCHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO/c1-5-2-3-12(4-5)7-6(13-7)8(9,10)11/h5-7H,2-4H2,1H3.
What are the key properties of 3-methyl-1-[3-(trifluoromethyl)oxiran-2-yl]pyrrolidine?
3-methyl-1-[3-(trifluoromethyl)oxiran-2-yl]pyrrolidine has a molecular weight of 195.18 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-(trifluoromethyl)oxiran-2-yl]pyrrolidine is sourced from PubChem (CID 123221015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).