(3E)-2-benzyl-1,1,1-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminopropan-2-ol

C16H21F3N2O2 — CID 15852814

IUPAC(3E)-2-benzyl-1,1,1-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminopropan-2-ol
SMILESCOC[C@@H]1CCCN1/N=C/C(O)(Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C16H21F3N2O2/c1-23-11-14-8-5-9-21(14)20-12-15(22,16(17,18)19)10-13-6-3-2-4-7-13/h2-4,6-7,12,14,22H,5,8-11H2,1H3/b20-12+/t14-,15?/m0/s1
InChIKeyNPRYDWBPQBLJEU-HRHWORQNSA-N
MW330.35 g/mol
LogP2.62
Rot. Bonds6

About (3E)-2-benzyl-1,1,1-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminopropan-2-ol

(3E)-2-benzyl-1,1,1-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminopropan-2-ol (PubChem CID 15852814) has the molecular formula C16H21F3N2O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is (3E)-2-benzyl-1,1,1-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminopropan-2-ol.

Molecular Properties

Compound Name(3E)-2-benzyl-1,1,1-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminopropan-2-ol
PubChem CID15852814
Molecular FormulaC16H21F3N2O2
Molecular Weight330.35 g/mol
Exact Mass330.16
IUPAC Name(3E)-2-benzyl-1,1,1-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminopropan-2-ol
SMILESCOC[C@@H]1CCCN1/N=C/C(O)(Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C16H21F3N2O2/c1-23-11-14-8-5-9-21(14)20-12-15(22,16(17,18)19)10-13-6-3-2-4-7-13/h2-4,6-7,12,14,22H,5,8-11H2,1H3/b20-12+/t14-,15?/m0/s1
InChIKeyNPRYDWBPQBLJEU-HRHWORQNSA-N
XLogP2.62
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3E)-1,1,1-trifluoro-3-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-2-methylpropan-2-ol
CID 177556163
(2S,3E)-2-benzyl-1,1,1-trifluoro-3-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]iminopropan-2-ol
CID 11730554
(2R,3E)-2-benzyl-1,1,1-trifluoro-3-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]iminopropan-2-ol
CID 15852817
(1E,2R,3S)-3-ethenyl-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-1-phenylhexan-2-ol
CID 10861994
(E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-3-phenylpropan-1-imine
CID 14168778
(1E,2R,3S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-3-methyl-1-phenylpent-4-en-2-ol
CID 15256157
(Z)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-3-phenylpropan-1-imine
CID 101166696
(1E,2R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-3,3-dimethyl-1-phenylpent-4-en-2-ol
CID 134880371
(1E,2R,3S)-3-ethenyl-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-3-methyl-1-phenylhexan-2-ol
CID 134880452
(1E,2R,3R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-3-methyl-1-phenylpent-4-en-2-ol
CID 134930585
(1E,2R,3R)-3-ethenyl-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-3-methyl-1-phenylhexan-2-ol
CID 134930758
(1E,2R,3R)-3-ethenyl-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-1-phenylhexan-2-ol
CID 134931812

Frequently Asked Questions

What is the IUPAC name of (3E)-2-benzyl-1,1,1-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminopropan-2-ol?
The IUPAC name of (3E)-2-benzyl-1,1,1-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminopropan-2-ol (CID 15852814) is (3E)-2-benzyl-1,1,1-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminopropan-2-ol.
What is the SMILES notation for (3E)-2-benzyl-1,1,1-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminopropan-2-ol?
The canonical SMILES for (3E)-2-benzyl-1,1,1-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminopropan-2-ol is COC[C@@H]1CCCN1/N=C/C(O)(Cc1ccccc1)C(F)(F)F.
What is the InChIKey of (3E)-2-benzyl-1,1,1-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminopropan-2-ol?
The InChIKey is NPRYDWBPQBLJEU-HRHWORQNSA-N. The full InChI is InChI=1S/C16H21F3N2O2/c1-23-11-14-8-5-9-21(14)20-12-15(22,16(17,18)19)10-13-6-3-2-4-7-13/h2-4,6-7,12,14,22H,5,8-11H2,1H3/b20-12+/t14-,15?/m0/s1.
What are the key properties of (3E)-2-benzyl-1,1,1-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminopropan-2-ol?
(3E)-2-benzyl-1,1,1-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminopropan-2-ol has a molecular weight of 330.35 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-benzyl-1,1,1-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminopropan-2-ol is sourced from PubChem (CID 15852814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).