(3E)-1,1,1-trifluoro-3-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-2-phenylpropan-2-ol

C19H27F3N2O2 — CID 10595452

IUPAC(3E)-1,1,1-trifluoro-3-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-2-phenylpropan-2-ol
SMILESCCC(CC)(OC)[C@@H]1CCCN1/N=C/C(O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C19H27F3N2O2/c1-4-17(5-2,26-3)16-12-9-13-24(16)23-14-18(25,19(20,21)22)15-10-7-6-8-11-15/h6-8,10-11,14,16,25H,4-5,9,12-13H2,1-3H3/b23-14+/t16-,18?/m0/s1
InChIKeyGULMFUXYCZVRSX-ALGDVRGDSA-N
MW372.43 g/mol
LogP4.09
Rot. Bonds7

About (3E)-1,1,1-trifluoro-3-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-2-phenylpropan-2-ol

(3E)-1,1,1-trifluoro-3-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-2-phenylpropan-2-ol (PubChem CID 10595452) has the molecular formula C19H27F3N2O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is (3E)-1,1,1-trifluoro-3-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-2-phenylpropan-2-ol.

Molecular Properties

Compound Name(3E)-1,1,1-trifluoro-3-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-2-phenylpropan-2-ol
PubChem CID10595452
Molecular FormulaC19H27F3N2O2
Molecular Weight372.43 g/mol
Exact Mass372.20
IUPAC Name(3E)-1,1,1-trifluoro-3-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-2-phenylpropan-2-ol
SMILESCCC(CC)(OC)[C@@H]1CCCN1/N=C/C(O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C19H27F3N2O2/c1-4-17(5-2,26-3)16-12-9-13-24(16)23-14-18(25,19(20,21)22)15-10-7-6-8-11-15/h6-8,10-11,14,16,25H,4-5,9,12-13H2,1-3H3/b23-14+/t16-,18?/m0/s1
InChIKeyGULMFUXYCZVRSX-ALGDVRGDSA-N
XLogP4.09
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 54.09
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
(E)-3,3,3-trifluoro-2-methoxy-2-phenyl-N-pyrrolidin-1-ylpropan-1-imine
CID 10613190
(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
(1S,2R,3E)-2-ethyl-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylhexan-1-ol
CID 135014215
(1Z,2R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-3-phenylpropan-2-ol
CID 135048327
(3E)-1,1,1-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2-phenylpropan-2-ol
CID 10567403
(E)-2-benzyl-3,3,3-trifluoro-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-phenylmethoxypropan-1-imine
CID 10719380
(E)-2-phenylmethoxy-N-pyrrolidin-1-yl-2-(trifluoromethyl)nonan-1-imine
CID 10833916
(2S,3E)-1,1,1-trifluoro-3-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-2-phenylpropan-2-ol
CID 10994293
(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

Frequently Asked Questions

What is the IUPAC name of (3E)-1,1,1-trifluoro-3-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-2-phenylpropan-2-ol?
The IUPAC name of (3E)-1,1,1-trifluoro-3-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-2-phenylpropan-2-ol (CID 10595452) is (3E)-1,1,1-trifluoro-3-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-2-phenylpropan-2-ol.
What is the SMILES notation for (3E)-1,1,1-trifluoro-3-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-2-phenylpropan-2-ol?
The canonical SMILES for (3E)-1,1,1-trifluoro-3-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-2-phenylpropan-2-ol is CCC(CC)(OC)[C@@H]1CCCN1/N=C/C(O)(c1ccccc1)C(F)(F)F.
What is the InChIKey of (3E)-1,1,1-trifluoro-3-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-2-phenylpropan-2-ol?
The InChIKey is GULMFUXYCZVRSX-ALGDVRGDSA-N. The full InChI is InChI=1S/C19H27F3N2O2/c1-4-17(5-2,26-3)16-12-9-13-24(16)23-14-18(25,19(20,21)22)15-10-7-6-8-11-15/h6-8,10-11,14,16,25H,4-5,9,12-13H2,1-3H3/b23-14+/t16-,18?/m0/s1.
What are the key properties of (3E)-1,1,1-trifluoro-3-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-2-phenylpropan-2-ol?
(3E)-1,1,1-trifluoro-3-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-2-phenylpropan-2-ol has a molecular weight of 372.43 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1,1,1-trifluoro-3-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-2-phenylpropan-2-ol is sourced from PubChem (CID 10595452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).