3-(2-benzhydrylpyrrolidin-1-yl)imino-1,1,1-trifluoro-2-methylpropan-2-ol

C21H23F3N2O — CID 162822876

IUPAC3-(2-benzhydrylpyrrolidin-1-yl)imino-1,1,1-trifluoro-2-methylpropan-2-ol
SMILESCC(O)(C=NN1CCCC1C(c1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C21H23F3N2O/c1-20(27,21(22,23)24)15-25-26-14-8-13-18(26)19(16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-7,9-12,15,18-19,27H,8,13-14H2,1H3
InChIKeyPVVKPBCVQNVNJW-UHFFFAOYSA-N
MW376.42 g/mol
LogP4.58
Rot. Bonds5

About 3-(2-benzhydrylpyrrolidin-1-yl)imino-1,1,1-trifluoro-2-methylpropan-2-ol

3-(2-benzhydrylpyrrolidin-1-yl)imino-1,1,1-trifluoro-2-methylpropan-2-ol (PubChem CID 162822876) has the molecular formula C21H23F3N2O and a molecular weight of 376.42 g/mol. Its IUPAC name is 3-(2-benzhydrylpyrrolidin-1-yl)imino-1,1,1-trifluoro-2-methylpropan-2-ol.

Molecular Properties

Compound Name3-(2-benzhydrylpyrrolidin-1-yl)imino-1,1,1-trifluoro-2-methylpropan-2-ol
PubChem CID162822876
Molecular FormulaC21H23F3N2O
Molecular Weight376.42 g/mol
Exact Mass376.18
IUPAC Name3-(2-benzhydrylpyrrolidin-1-yl)imino-1,1,1-trifluoro-2-methylpropan-2-ol
SMILESCC(O)(C=NN1CCCC1C(c1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C21H23F3N2O/c1-20(27,21(22,23)24)15-25-26-14-8-13-18(26)19(16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-7,9-12,15,18-19,27H,8,13-14H2,1H3
InChIKeyPVVKPBCVQNVNJW-UHFFFAOYSA-N
XLogP4.58
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 54.58
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

(2R)-2-[(E)-[(2S)-2-benzhydrylpyrrolidin-1-yl]iminomethyl]-1,1,1-trifluoro-3-phenylpropan-2-ol
CID 177487431
2-[(E)-[(2S)-2-benzhydrylpyrrolidin-1-yl]iminomethyl]-1,1,1-trifluoro-3-phenylpropan-2-ol
CID 177469158
2-benzhydryl-1-methylpyrrolidine
CID 71178925
2-benzhydrylpyrrolidine-1-carbaldehyde
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CID 125491667
3-[(S)-[(2S)-1-methylpiperidin-2-yl]-phenylmethyl]phenol
CID 129360203
(2-benzhydrylpyrrolidin-1-yl)-(4-hydroxypyrrolidin-2-yl)methanone
CID 73158126
(2R)-2-phenyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]piperidin-1-yl]propan-1-one
CID 99855905
2-(1-nitrosopiperidin-2-yl)-2-phenylacetamide
CID 170903784
2-(2-benzhydrylpiperidin-1-yl)butanamide
CID 3030424
1-(2-amino-1-phenylpropyl)piperidin-3-ol
CID 55017645
bis(1-(4-benzhydrylpiperidin-1-yl)-N-ethylmethanimine);oxalic acid;hydrate
CID 70578049

Frequently Asked Questions

What is the IUPAC name of 3-(2-benzhydrylpyrrolidin-1-yl)imino-1,1,1-trifluoro-2-methylpropan-2-ol?
The IUPAC name of 3-(2-benzhydrylpyrrolidin-1-yl)imino-1,1,1-trifluoro-2-methylpropan-2-ol (CID 162822876) is 3-(2-benzhydrylpyrrolidin-1-yl)imino-1,1,1-trifluoro-2-methylpropan-2-ol.
What is the SMILES notation for 3-(2-benzhydrylpyrrolidin-1-yl)imino-1,1,1-trifluoro-2-methylpropan-2-ol?
The canonical SMILES for 3-(2-benzhydrylpyrrolidin-1-yl)imino-1,1,1-trifluoro-2-methylpropan-2-ol is CC(O)(C=NN1CCCC1C(c1ccccc1)c1ccccc1)C(F)(F)F.
What is the InChIKey of 3-(2-benzhydrylpyrrolidin-1-yl)imino-1,1,1-trifluoro-2-methylpropan-2-ol?
The InChIKey is PVVKPBCVQNVNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O/c1-20(27,21(22,23)24)15-25-26-14-8-13-18(26)19(16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-7,9-12,15,18-19,27H,8,13-14H2,1H3.
What are the key properties of 3-(2-benzhydrylpyrrolidin-1-yl)imino-1,1,1-trifluoro-2-methylpropan-2-ol?
3-(2-benzhydrylpyrrolidin-1-yl)imino-1,1,1-trifluoro-2-methylpropan-2-ol has a molecular weight of 376.42 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzhydrylpyrrolidin-1-yl)imino-1,1,1-trifluoro-2-methylpropan-2-ol is sourced from PubChem (CID 162822876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).