3-[(S)-oxan-4-yl-[4-(trifluoromethyl)phenoxy]methyl]pyrrolidine

C17H22F3NO2 — CID 66859831

IUPAC3-[(S)-oxan-4-yl-[4-(trifluoromethyl)phenoxy]methyl]pyrrolidine
SMILESFC(F)(F)c1ccc(O[C@@H](C2CCOCC2)C2CCNC2)cc1
InChIInChI=1S/C17H22F3NO2/c18-17(19,20)14-1-3-15(4-2-14)23-16(13-5-8-21-11-13)12-6-9-22-10-7-12/h1-4,12-13,16,21H,5-11H2/t13?,16-/m0/s1
InChIKeyXOOQUIMUEGUABS-VYIIXAMBSA-N
MW329.36 g/mol
LogP3.49
Rot. Bonds4

About 3-[(S)-oxan-4-yl-[4-(trifluoromethyl)phenoxy]methyl]pyrrolidine

3-[(S)-oxan-4-yl-[4-(trifluoromethyl)phenoxy]methyl]pyrrolidine (PubChem CID 66859831) has the molecular formula C17H22F3NO2 and a molecular weight of 329.36 g/mol. Its IUPAC name is 3-[(S)-oxan-4-yl-[4-(trifluoromethyl)phenoxy]methyl]pyrrolidine.

Molecular Properties

Compound Name3-[(S)-oxan-4-yl-[4-(trifluoromethyl)phenoxy]methyl]pyrrolidine
PubChem CID66859831
Molecular FormulaC17H22F3NO2
Molecular Weight329.36 g/mol
Exact Mass329.16
IUPAC Name3-[(S)-oxan-4-yl-[4-(trifluoromethyl)phenoxy]methyl]pyrrolidine
SMILESFC(F)(F)c1ccc(O[C@@H](C2CCOCC2)C2CCNC2)cc1
InChIInChI=1S/C17H22F3NO2/c18-17(19,20)14-1-3-15(4-2-14)23-16(13-5-8-21-11-13)12-6-9-22-10-7-12/h1-4,12-13,16,21H,5-11H2/t13?,16-/m0/s1
InChIKeyXOOQUIMUEGUABS-VYIIXAMBSA-N
XLogP3.49
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(S)-oxan-4-yl-[4-(trifluoromethyl)phenoxy]methyl]pyrrolidine?
The IUPAC name of 3-[(S)-oxan-4-yl-[4-(trifluoromethyl)phenoxy]methyl]pyrrolidine (CID 66859831) is 3-[(S)-oxan-4-yl-[4-(trifluoromethyl)phenoxy]methyl]pyrrolidine.
What is the SMILES notation for 3-[(S)-oxan-4-yl-[4-(trifluoromethyl)phenoxy]methyl]pyrrolidine?
The canonical SMILES for 3-[(S)-oxan-4-yl-[4-(trifluoromethyl)phenoxy]methyl]pyrrolidine is FC(F)(F)c1ccc(O[C@@H](C2CCOCC2)C2CCNC2)cc1.
What is the InChIKey of 3-[(S)-oxan-4-yl-[4-(trifluoromethyl)phenoxy]methyl]pyrrolidine?
The InChIKey is XOOQUIMUEGUABS-VYIIXAMBSA-N. The full InChI is InChI=1S/C17H22F3NO2/c18-17(19,20)14-1-3-15(4-2-14)23-16(13-5-8-21-11-13)12-6-9-22-10-7-12/h1-4,12-13,16,21H,5-11H2/t13?,16-/m0/s1.
What are the key properties of 3-[(S)-oxan-4-yl-[4-(trifluoromethyl)phenoxy]methyl]pyrrolidine?
3-[(S)-oxan-4-yl-[4-(trifluoromethyl)phenoxy]methyl]pyrrolidine has a molecular weight of 329.36 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-oxan-4-yl-[4-(trifluoromethyl)phenoxy]methyl]pyrrolidine is sourced from PubChem (CID 66859831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).