1-benzyl-2-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrrolidine

C15H20F3NO — CID 163913303

IUPAC1-benzyl-2-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrrolidine
SMILESCC1(COCC(F)(F)F)CCCN1Cc1ccccc1
InChIInChI=1S/C15H20F3NO/c1-14(11-20-12-15(16,17)18)8-5-9-19(14)10-13-6-3-2-4-7-13/h2-4,6-7H,5,8-12H2,1H3
InChIKeyQUBKEAKRKKYCDB-UHFFFAOYSA-N
MW287.32 g/mol
LogP3.62
Rot. Bonds5

About 1-benzyl-2-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrrolidine

1-benzyl-2-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrrolidine (PubChem CID 163913303) has the molecular formula C15H20F3NO and a molecular weight of 287.32 g/mol. Its IUPAC name is 1-benzyl-2-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrrolidine.

Molecular Properties

Compound Name1-benzyl-2-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrrolidine
PubChem CID163913303
Molecular FormulaC15H20F3NO
Molecular Weight287.32 g/mol
Exact Mass287.15
IUPAC Name1-benzyl-2-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrrolidine
SMILESCC1(COCC(F)(F)F)CCCN1Cc1ccccc1
InChIInChI=1S/C15H20F3NO/c1-14(11-20-12-15(16,17)18)8-5-9-19(14)10-13-6-3-2-4-7-13/h2-4,6-7H,5,8-12H2,1H3
InChIKeyQUBKEAKRKKYCDB-UHFFFAOYSA-N
XLogP3.62
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrrolidine?
The IUPAC name of 1-benzyl-2-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrrolidine (CID 163913303) is 1-benzyl-2-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrrolidine.
What is the SMILES notation for 1-benzyl-2-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrrolidine?
The canonical SMILES for 1-benzyl-2-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrrolidine is CC1(COCC(F)(F)F)CCCN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrrolidine?
The InChIKey is QUBKEAKRKKYCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO/c1-14(11-20-12-15(16,17)18)8-5-9-19(14)10-13-6-3-2-4-7-13/h2-4,6-7H,5,8-12H2,1H3.
What are the key properties of 1-benzyl-2-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrrolidine?
1-benzyl-2-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrrolidine has a molecular weight of 287.32 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrrolidine is sourced from PubChem (CID 163913303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).