(3E)-2-benzyl-1,1,1-trifluoro-3-pyrrolidin-1-yliminopropan-2-ol

C14H17F3N2O — CID 15852813

IUPAC(3E)-2-benzyl-1,1,1-trifluoro-3-pyrrolidin-1-yliminopropan-2-ol
SMILESOC(/C=N/N1CCCC1)(Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C14H17F3N2O/c15-14(16,17)13(20,10-12-6-2-1-3-7-12)11-18-19-8-4-5-9-19/h1-3,6-7,11,20H,4-5,8-10H2/b18-11+
InChIKeyOFMYEWIVYOJXOP-WOJGMQOQSA-N
MW286.30 g/mol
LogP2.60
Rot. Bonds4

About (3E)-2-benzyl-1,1,1-trifluoro-3-pyrrolidin-1-yliminopropan-2-ol

(3E)-2-benzyl-1,1,1-trifluoro-3-pyrrolidin-1-yliminopropan-2-ol (PubChem CID 15852813) has the molecular formula C14H17F3N2O and a molecular weight of 286.30 g/mol. Its IUPAC name is (3E)-2-benzyl-1,1,1-trifluoro-3-pyrrolidin-1-yliminopropan-2-ol.

Molecular Properties

Compound Name(3E)-2-benzyl-1,1,1-trifluoro-3-pyrrolidin-1-yliminopropan-2-ol
PubChem CID15852813
Molecular FormulaC14H17F3N2O
Molecular Weight286.30 g/mol
Exact Mass286.13
IUPAC Name(3E)-2-benzyl-1,1,1-trifluoro-3-pyrrolidin-1-yliminopropan-2-ol
SMILESOC(/C=N/N1CCCC1)(Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C14H17F3N2O/c15-14(16,17)13(20,10-12-6-2-1-3-7-12)11-18-19-8-4-5-9-19/h1-3,6-7,11,20H,4-5,8-10H2/b18-11+
InChIKeyOFMYEWIVYOJXOP-WOJGMQOQSA-N
XLogP2.60
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E)-1-phenyl-2-pyrrolidin-1-yliminoethanol
CID 134987510
(E)-3,3,3-trifluoro-2-methoxy-2-phenyl-N-pyrrolidin-1-ylpropan-1-imine
CID 10613190
(3E)-1-phenyl-3-pyrrolidin-1-yliminopropan-2-ol
CID 134923174
(3E)-3-(dimethylhydrazinylidene)-1,1,1-trifluoro-2-phenylpropan-2-ol
CID 10658062
(3E)-2-benzyl-3-(dimethylhydrazinylidene)-1,1,1-trifluoropropan-2-ol
CID 10825220
(E)-2-phenylmethoxy-N-pyrrolidin-1-yl-2-(trifluoromethyl)nonan-1-imine
CID 10833916
(E)-2-benzyl-3,3,3-trifluoro-2-methoxy-N-pyrrolidin-1-ylpropan-1-imine
CID 10851756
(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
2-[(E)-[(2S)-2-benzhydrylpyrrolidin-1-yl]iminomethyl]-1,1,1-trifluorononan-2-ol
CID 177384660
2-[(E)-[(2S)-2-benzhydrylpyrrolidin-1-yl]iminomethyl]-1,1,1-trifluoro-3-phenylpropan-2-ol
CID 177469158
(2R)-2-[(E)-[(2S)-2-benzhydrylpyrrolidin-1-yl]iminomethyl]-1,1,1-trifluoro-3-phenylpropan-2-ol
CID 177487431

Frequently Asked Questions

What is the IUPAC name of (3E)-2-benzyl-1,1,1-trifluoro-3-pyrrolidin-1-yliminopropan-2-ol?
The IUPAC name of (3E)-2-benzyl-1,1,1-trifluoro-3-pyrrolidin-1-yliminopropan-2-ol (CID 15852813) is (3E)-2-benzyl-1,1,1-trifluoro-3-pyrrolidin-1-yliminopropan-2-ol.
What is the SMILES notation for (3E)-2-benzyl-1,1,1-trifluoro-3-pyrrolidin-1-yliminopropan-2-ol?
The canonical SMILES for (3E)-2-benzyl-1,1,1-trifluoro-3-pyrrolidin-1-yliminopropan-2-ol is OC(/C=N/N1CCCC1)(Cc1ccccc1)C(F)(F)F.
What is the InChIKey of (3E)-2-benzyl-1,1,1-trifluoro-3-pyrrolidin-1-yliminopropan-2-ol?
The InChIKey is OFMYEWIVYOJXOP-WOJGMQOQSA-N. The full InChI is InChI=1S/C14H17F3N2O/c15-14(16,17)13(20,10-12-6-2-1-3-7-12)11-18-19-8-4-5-9-19/h1-3,6-7,11,20H,4-5,8-10H2/b18-11+.
What are the key properties of (3E)-2-benzyl-1,1,1-trifluoro-3-pyrrolidin-1-yliminopropan-2-ol?
(3E)-2-benzyl-1,1,1-trifluoro-3-pyrrolidin-1-yliminopropan-2-ol has a molecular weight of 286.30 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-benzyl-1,1,1-trifluoro-3-pyrrolidin-1-yliminopropan-2-ol is sourced from PubChem (CID 15852813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).