(E)-2-benzyl-3,3,3-trifluoro-2-methoxy-N-pyrrolidin-1-ylpropan-1-imine

C15H19F3N2O — CID 10851756

IUPAC(E)-2-benzyl-3,3,3-trifluoro-2-methoxy-N-pyrrolidin-1-ylpropan-1-imine
SMILESCOC(/C=N/N1CCCC1)(Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C15H19F3N2O/c1-21-14(15(16,17)18,11-13-7-3-2-4-8-13)12-19-20-9-5-6-10-20/h2-4,7-8,12H,5-6,9-11H2,1H3/b19-12+
InChIKeyOBWSOGRVLNCAJG-XDHOZWIPSA-N
MW300.32 g/mol
LogP3.26
Rot. Bonds5

About (E)-2-benzyl-3,3,3-trifluoro-2-methoxy-N-pyrrolidin-1-ylpropan-1-imine

(E)-2-benzyl-3,3,3-trifluoro-2-methoxy-N-pyrrolidin-1-ylpropan-1-imine (PubChem CID 10851756) has the molecular formula C15H19F3N2O and a molecular weight of 300.32 g/mol. Its IUPAC name is (E)-2-benzyl-3,3,3-trifluoro-2-methoxy-N-pyrrolidin-1-ylpropan-1-imine.

Molecular Properties

Compound Name(E)-2-benzyl-3,3,3-trifluoro-2-methoxy-N-pyrrolidin-1-ylpropan-1-imine
PubChem CID10851756
Molecular FormulaC15H19F3N2O
Molecular Weight300.32 g/mol
Exact Mass300.14
IUPAC Name(E)-2-benzyl-3,3,3-trifluoro-2-methoxy-N-pyrrolidin-1-ylpropan-1-imine
SMILESCOC(/C=N/N1CCCC1)(Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C15H19F3N2O/c1-21-14(15(16,17)18,11-13-7-3-2-4-8-13)12-19-20-9-5-6-10-20/h2-4,7-8,12H,5-6,9-11H2,1H3/b19-12+
InChIKeyOBWSOGRVLNCAJG-XDHOZWIPSA-N
XLogP3.26
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3,3,3-trifluoro-2-methoxy-2-phenyl-N-pyrrolidin-1-ylpropan-1-imine
CID 10613190
(E)-3,3,3-trifluoro-2-methyl-2-phenylmethoxy-N-pyrrolidin-1-ylpropan-1-imine
CID 10732971
(3E)-1-phenyl-3-pyrrolidin-1-yliminopropan-2-ol
CID 134923174
(E)-2-benzyl-3,3,3-trifluoro-2-phenylmethoxy-N-pyrrolidin-1-ylpropan-1-imine
CID 10571562
(3E)-2-benzyl-3-(dimethylhydrazinylidene)-1,1,1-trifluoropropan-2-ol
CID 10825220
(E)-3,3,3-trifluoro-2-phenyl-2-phenylmethoxy-N-pyrrolidin-1-ylpropan-1-imine
CID 10832478
(E)-2-phenylmethoxy-N-pyrrolidin-1-yl-2-(trifluoromethyl)nonan-1-imine
CID 10833916
(3E)-2-benzyl-1,1,1-trifluoro-3-pyrrolidin-1-yliminopropan-2-ol
CID 15852813
(3E)-2-benzyl-1,1,1-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminopropan-2-ol
CID 15852814
(3E)-1,1,1-trifluoro-2-phenyl-3-pyrrolidin-1-yliminopropan-2-ol
CID 15893171
(3E)-2-benzyl-1,1,1-trifluoro-3-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]iminopropan-2-ol
CID 177518228
(2S,3E)-2-benzyl-1,1,1-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminopropan-2-ol
CID 177547053

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzyl-3,3,3-trifluoro-2-methoxy-N-pyrrolidin-1-ylpropan-1-imine?
The IUPAC name of (E)-2-benzyl-3,3,3-trifluoro-2-methoxy-N-pyrrolidin-1-ylpropan-1-imine (CID 10851756) is (E)-2-benzyl-3,3,3-trifluoro-2-methoxy-N-pyrrolidin-1-ylpropan-1-imine.
What is the SMILES notation for (E)-2-benzyl-3,3,3-trifluoro-2-methoxy-N-pyrrolidin-1-ylpropan-1-imine?
The canonical SMILES for (E)-2-benzyl-3,3,3-trifluoro-2-methoxy-N-pyrrolidin-1-ylpropan-1-imine is COC(/C=N/N1CCCC1)(Cc1ccccc1)C(F)(F)F.
What is the InChIKey of (E)-2-benzyl-3,3,3-trifluoro-2-methoxy-N-pyrrolidin-1-ylpropan-1-imine?
The InChIKey is OBWSOGRVLNCAJG-XDHOZWIPSA-N. The full InChI is InChI=1S/C15H19F3N2O/c1-21-14(15(16,17)18,11-13-7-3-2-4-8-13)12-19-20-9-5-6-10-20/h2-4,7-8,12H,5-6,9-11H2,1H3/b19-12+.
What are the key properties of (E)-2-benzyl-3,3,3-trifluoro-2-methoxy-N-pyrrolidin-1-ylpropan-1-imine?
(E)-2-benzyl-3,3,3-trifluoro-2-methoxy-N-pyrrolidin-1-ylpropan-1-imine has a molecular weight of 300.32 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzyl-3,3,3-trifluoro-2-methoxy-N-pyrrolidin-1-ylpropan-1-imine is sourced from PubChem (CID 10851756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).