(3E)-1,1,1-trifluoro-3-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-2-methylpropan-2-ol

C22H25F3N2O2 — CID 177403990

IUPAC(3E)-1,1,1-trifluoro-3-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-2-methylpropan-2-ol
SMILESCOC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1/N=C/C(C)(O)C(F)(F)F
InChIInChI=1S/C22H25F3N2O2/c1-20(28,22(23,24)25)16-26-27-15-9-14-19(27)21(29-2,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,16,19,28H,9,14-15H2,1-2H3/b26-16+/t19-,20?/m0/s1
InChIKeyBPVGMZZVFTYWEE-VMZGSLLBSA-N
MW406.45 g/mol
LogP4.34
Rot. Bonds6

About (3E)-1,1,1-trifluoro-3-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-2-methylpropan-2-ol

(3E)-1,1,1-trifluoro-3-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-2-methylpropan-2-ol (PubChem CID 177403990) has the molecular formula C22H25F3N2O2 and a molecular weight of 406.45 g/mol. Its IUPAC name is (3E)-1,1,1-trifluoro-3-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-2-methylpropan-2-ol.

Molecular Properties

Compound Name(3E)-1,1,1-trifluoro-3-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-2-methylpropan-2-ol
PubChem CID177403990
Molecular FormulaC22H25F3N2O2
Molecular Weight406.45 g/mol
Exact Mass406.19
IUPAC Name(3E)-1,1,1-trifluoro-3-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-2-methylpropan-2-ol
SMILESCOC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1/N=C/C(C)(O)C(F)(F)F
InChIInChI=1S/C22H25F3N2O2/c1-20(28,22(23,24)25)16-26-27-15-9-14-19(27)21(29-2,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,16,19,28H,9,14-15H2,1-2H3/b26-16+/t19-,20?/m0/s1
InChIKeyBPVGMZZVFTYWEE-VMZGSLLBSA-N
XLogP4.34
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 54.34
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

(E,2S)-2-benzyl-3,3,3-trifluoro-N-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-2-phenylmethoxypropan-1-imine
CID 134875491
(2R,3E)-1,1,1-trifluoro-3-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-2-methylpropan-2-ol
CID 177556163
Ctk0J6719
CID 10661477
(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-amine
CID 14168767
(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
(E,2R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylmethoxybutan-1-imine
CID 24905695
(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-2-phenylmethoxy-N-pyrrolidin-1-ylpropan-1-imine
CID 10571562
(3E)-1,1,1-trifluoro-3-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-2-phenylpropan-2-ol
CID 10595452
(E)-2-benzyl-3,3,3-trifluoro-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-phenylmethoxypropan-1-imine
CID 10719380

Frequently Asked Questions

What is the IUPAC name of (3E)-1,1,1-trifluoro-3-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-2-methylpropan-2-ol?
The IUPAC name of (3E)-1,1,1-trifluoro-3-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-2-methylpropan-2-ol (CID 177403990) is (3E)-1,1,1-trifluoro-3-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-2-methylpropan-2-ol.
What is the SMILES notation for (3E)-1,1,1-trifluoro-3-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-2-methylpropan-2-ol?
The canonical SMILES for (3E)-1,1,1-trifluoro-3-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-2-methylpropan-2-ol is COC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1/N=C/C(C)(O)C(F)(F)F.
What is the InChIKey of (3E)-1,1,1-trifluoro-3-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-2-methylpropan-2-ol?
The InChIKey is BPVGMZZVFTYWEE-VMZGSLLBSA-N. The full InChI is InChI=1S/C22H25F3N2O2/c1-20(28,22(23,24)25)16-26-27-15-9-14-19(27)21(29-2,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,16,19,28H,9,14-15H2,1-2H3/b26-16+/t19-,20?/m0/s1.
What are the key properties of (3E)-1,1,1-trifluoro-3-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-2-methylpropan-2-ol?
(3E)-1,1,1-trifluoro-3-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-2-methylpropan-2-ol has a molecular weight of 406.45 g/mol, XLogP of 4.34, 6 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-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-2-methylpropan-2-ol is sourced from PubChem (CID 177403990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).