3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine

C28H30F3NO3 — CID 18426109

IUPAC3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine
SMILESFC(F)(F)CN1CC(OCc2ccccc2)C(OCc2ccccc2)C1COCc1ccccc1
InChIInChI=1S/C28H30F3NO3/c29-28(30,31)21-32-16-26(34-18-23-12-6-2-7-13-23)27(35-19-24-14-8-3-9-15-24)25(32)20-33-17-22-10-4-1-5-11-22/h1-15,25-27H,16-21H2
InChIKeyYIJMTNUXILZJQU-UHFFFAOYSA-N
MW485.55 g/mol
LogP5.62
Rot. Bonds11

About 3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine

3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine (PubChem CID 18426109) has the molecular formula C28H30F3NO3 and a molecular weight of 485.55 g/mol. Its IUPAC name is 3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine.

Molecular Properties

Compound Name3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine
PubChem CID18426109
Molecular FormulaC28H30F3NO3
Molecular Weight485.55 g/mol
Exact Mass485.22
IUPAC Name3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine
SMILESFC(F)(F)CN1CC(OCc2ccccc2)C(OCc2ccccc2)C1COCc1ccccc1
InChIInChI=1S/C28H30F3NO3/c29-28(30,31)21-32-16-26(34-18-23-12-6-2-7-13-23)27(35-19-24-14-8-3-9-15-24)25(32)20-33-17-22-10-4-1-5-11-22/h1-15,25-27H,16-21H2
InChIKeyYIJMTNUXILZJQU-UHFFFAOYSA-N
XLogP5.62
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.55
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine?
The IUPAC name of 3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine (CID 18426109) is 3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine.
What is the SMILES notation for 3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine?
The canonical SMILES for 3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine is FC(F)(F)CN1CC(OCc2ccccc2)C(OCc2ccccc2)C1COCc1ccccc1.
What is the InChIKey of 3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine?
The InChIKey is YIJMTNUXILZJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3NO3/c29-28(30,31)21-32-16-26(34-18-23-12-6-2-7-13-23)27(35-19-24-14-8-3-9-15-24)25(32)20-33-17-22-10-4-1-5-11-22/h1-15,25-27H,16-21H2.
What are the key properties of 3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine?
3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine has a molecular weight of 485.55 g/mol, XLogP of 5.62, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine is sourced from PubChem (CID 18426109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).