2,2,2-trifluoroethyl 3,3-dimethylpyrrolidine-1-carboxylate

C9H14F3NO2 — CID 79039797

IUPAC2,2,2-trifluoroethyl 3,3-dimethylpyrrolidine-1-carboxylate
SMILESCC1(C)CCN(C(=O)OCC(F)(F)F)C1
InChIInChI=1S/C9H14F3NO2/c1-8(2)3-4-13(5-8)7(14)15-6-9(10,11)12/h3-6H2,1-2H3
InChIKeyGBOIYFOYWWXNFI-UHFFFAOYSA-N
MW225.21 g/mol
LogP2.42
Rot. Bonds1

About 2,2,2-trifluoroethyl 3,3-dimethylpyrrolidine-1-carboxylate

2,2,2-trifluoroethyl 3,3-dimethylpyrrolidine-1-carboxylate (PubChem CID 79039797) has the molecular formula C9H14F3NO2 and a molecular weight of 225.21 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3,3-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3,3-dimethylpyrrolidine-1-carboxylate
PubChem CID79039797
Molecular FormulaC9H14F3NO2
Molecular Weight225.21 g/mol
Exact Mass225.10
IUPAC Name2,2,2-trifluoroethyl 3,3-dimethylpyrrolidine-1-carboxylate
SMILESCC1(C)CCN(C(=O)OCC(F)(F)F)C1
InChIInChI=1S/C9H14F3NO2/c1-8(2)3-4-13(5-8)7(14)15-6-9(10,11)12/h3-6H2,1-2H3
InChIKeyGBOIYFOYWWXNFI-UHFFFAOYSA-N
XLogP2.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 3,3-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 3,3-dimethylpyrrolidine-1-carboxylate (CID 79039797) is 2,2,2-trifluoroethyl 3,3-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 3,3-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 3,3-dimethylpyrrolidine-1-carboxylate is CC1(C)CCN(C(=O)OCC(F)(F)F)C1.
What is the InChIKey of 2,2,2-trifluoroethyl 3,3-dimethylpyrrolidine-1-carboxylate?
The InChIKey is GBOIYFOYWWXNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO2/c1-8(2)3-4-13(5-8)7(14)15-6-9(10,11)12/h3-6H2,1-2H3.
What are the key properties of 2,2,2-trifluoroethyl 3,3-dimethylpyrrolidine-1-carboxylate?
2,2,2-trifluoroethyl 3,3-dimethylpyrrolidine-1-carboxylate has a molecular weight of 225.21 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 3,3-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 79039797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).