1-benzyl-3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]pyrrolidine

C21H20F3NO — CID 162556868

IUPAC1-benzyl-3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]pyrrolidine
SMILESFC(F)(F)c1ccc(C#CCOC2CCN(Cc3ccccc3)C2)cc1
InChIInChI=1S/C21H20F3NO/c22-21(23,24)19-10-8-17(9-11-19)7-4-14-26-20-12-13-25(16-20)15-18-5-2-1-3-6-18/h1-3,5-6,8-11,20H,12-16H2
InChIKeyIUOHINKUZRYFSS-UHFFFAOYSA-N
MW359.39 g/mol
LogP4.35
Rot. Bonds4

About 1-benzyl-3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]pyrrolidine

1-benzyl-3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]pyrrolidine (PubChem CID 162556868) has the molecular formula C21H20F3NO and a molecular weight of 359.39 g/mol. Its IUPAC name is 1-benzyl-3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]pyrrolidine.

Molecular Properties

Compound Name1-benzyl-3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]pyrrolidine
PubChem CID162556868
Molecular FormulaC21H20F3NO
Molecular Weight359.39 g/mol
Exact Mass359.15
IUPAC Name1-benzyl-3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]pyrrolidine
SMILESFC(F)(F)c1ccc(C#CCOC2CCN(Cc3ccccc3)C2)cc1
InChIInChI=1S/C21H20F3NO/c22-21(23,24)19-10-8-17(9-11-19)7-4-14-26-20-12-13-25(16-20)15-18-5-2-1-3-6-18/h1-3,5-6,8-11,20H,12-16H2
InChIKeyIUOHINKUZRYFSS-UHFFFAOYSA-N
XLogP4.35
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]pyrrolidine?
The IUPAC name of 1-benzyl-3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]pyrrolidine (CID 162556868) is 1-benzyl-3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]pyrrolidine.
What is the SMILES notation for 1-benzyl-3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]pyrrolidine?
The canonical SMILES for 1-benzyl-3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]pyrrolidine is FC(F)(F)c1ccc(C#CCOC2CCN(Cc3ccccc3)C2)cc1.
What is the InChIKey of 1-benzyl-3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]pyrrolidine?
The InChIKey is IUOHINKUZRYFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO/c22-21(23,24)19-10-8-17(9-11-19)7-4-14-26-20-12-13-25(16-20)15-18-5-2-1-3-6-18/h1-3,5-6,8-11,20H,12-16H2.
What are the key properties of 1-benzyl-3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]pyrrolidine?
1-benzyl-3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]pyrrolidine has a molecular weight of 359.39 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]pyrrolidine is sourced from PubChem (CID 162556868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).