1-benzyl-3-methyl-3-(2,2,2-trifluoroethoxy)pyrrolidine

C14H18F3NO — CID 178127803

IUPAC1-benzyl-3-methyl-3-(2,2,2-trifluoroethoxy)pyrrolidine
SMILESCC1(OCC(F)(F)F)CCN(Cc2ccccc2)C1
InChIInChI=1S/C14H18F3NO/c1-13(19-11-14(15,16)17)7-8-18(10-13)9-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3
InChIKeyHIQYZWLXDQUHFU-UHFFFAOYSA-N
MW273.30 g/mol
LogP3.23
Rot. Bonds4

About 1-benzyl-3-methyl-3-(2,2,2-trifluoroethoxy)pyrrolidine

1-benzyl-3-methyl-3-(2,2,2-trifluoroethoxy)pyrrolidine (PubChem CID 178127803) has the molecular formula C14H18F3NO and a molecular weight of 273.30 g/mol. Its IUPAC name is 1-benzyl-3-methyl-3-(2,2,2-trifluoroethoxy)pyrrolidine.

Molecular Properties

Compound Name1-benzyl-3-methyl-3-(2,2,2-trifluoroethoxy)pyrrolidine
PubChem CID178127803
Molecular FormulaC14H18F3NO
Molecular Weight273.30 g/mol
Exact Mass273.13
IUPAC Name1-benzyl-3-methyl-3-(2,2,2-trifluoroethoxy)pyrrolidine
SMILESCC1(OCC(F)(F)F)CCN(Cc2ccccc2)C1
InChIInChI=1S/C14H18F3NO/c1-13(19-11-14(15,16)17)7-8-18(10-13)9-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3
InChIKeyHIQYZWLXDQUHFU-UHFFFAOYSA-N
XLogP3.23
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-methyl-3-(2,2,2-trifluoroethoxy)pyrrolidine?
The IUPAC name of 1-benzyl-3-methyl-3-(2,2,2-trifluoroethoxy)pyrrolidine (CID 178127803) is 1-benzyl-3-methyl-3-(2,2,2-trifluoroethoxy)pyrrolidine.
What is the SMILES notation for 1-benzyl-3-methyl-3-(2,2,2-trifluoroethoxy)pyrrolidine?
The canonical SMILES for 1-benzyl-3-methyl-3-(2,2,2-trifluoroethoxy)pyrrolidine is CC1(OCC(F)(F)F)CCN(Cc2ccccc2)C1.
What is the InChIKey of 1-benzyl-3-methyl-3-(2,2,2-trifluoroethoxy)pyrrolidine?
The InChIKey is HIQYZWLXDQUHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO/c1-13(19-11-14(15,16)17)7-8-18(10-13)9-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3.
What are the key properties of 1-benzyl-3-methyl-3-(2,2,2-trifluoroethoxy)pyrrolidine?
1-benzyl-3-methyl-3-(2,2,2-trifluoroethoxy)pyrrolidine has a molecular weight of 273.30 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methyl-3-(2,2,2-trifluoroethoxy)pyrrolidine is sourced from PubChem (CID 178127803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).