4-[2-[2-[3-(2,2-difluoro-2-phenylethoxy)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol

C25H27F2NO4 — CID 24880210

IUPAC4-[2-[2-[3-(2,2-difluoro-2-phenylethoxy)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
SMILESOCc1cc(C(O)CNCCc2cccc(OCC(F)(F)c3ccccc3)c2)ccc1O
InChIInChI=1S/C25H27F2NO4/c26-25(27,21-6-2-1-3-7-21)17-32-22-8-4-5-18(13-22)11-12-28-15-24(31)19-9-10-23(30)20(14-19)16-29/h1-10,13-14,24,28-31H,11-12,15-17H2
InChIKeyUCSQGZIKNQYDBH-UHFFFAOYSA-N
MW443.49 g/mol
LogP3.92
Rot. Bonds11

About 4-[2-[2-[3-(2,2-difluoro-2-phenylethoxy)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol

4-[2-[2-[3-(2,2-difluoro-2-phenylethoxy)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol (PubChem CID 24880210) has the molecular formula C25H27F2NO4 and a molecular weight of 443.49 g/mol. Its IUPAC name is 4-[2-[2-[3-(2,2-difluoro-2-phenylethoxy)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol.

Molecular Properties

Compound Name4-[2-[2-[3-(2,2-difluoro-2-phenylethoxy)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
PubChem CID24880210
Molecular FormulaC25H27F2NO4
Molecular Weight443.49 g/mol
Exact Mass443.19
IUPAC Name4-[2-[2-[3-(2,2-difluoro-2-phenylethoxy)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
SMILESOCc1cc(C(O)CNCCc2cccc(OCC(F)(F)c3ccccc3)c2)ccc1O
InChIInChI=1S/C25H27F2NO4/c26-25(27,21-6-2-1-3-7-21)17-32-22-8-4-5-18(13-22)11-12-28-15-24(31)19-9-10-23(30)20(14-19)16-29/h1-10,13-14,24,28-31H,11-12,15-17H2
InChIKeyUCSQGZIKNQYDBH-UHFFFAOYSA-N
XLogP3.92
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(1R)-2-[[(2R)-1-[3-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 67538069
2-(hydroxymethyl)-4-[1-hydroxy-2-(3-phenylpropylamino)ethyl]phenol
CID 173131334
2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(4-phenoxyanilino)phenyl]ethylamino]ethyl]phenol
CID 90644153
2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-[2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethyl]phenol
CID 24876408
4-[(1R)-1-hydroxy-2-[2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol
CID 10202462
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 5152
sodium;hydride;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 175593239
acetic acid;3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]benzonitrile
CID 69386305
[3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]phenyl]methanesulfonamide
CID 154483819
3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-(2-phenylpropan-2-yl)benzenesulfonamide
CID 69198760
4-[2-[2-[4-(4-ethoxy-3-phenylanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 10289108
4-[2-[2-[4-(4-benzylpiperidin-1-yl)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 90644146

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[3-(2,2-difluoro-2-phenylethoxy)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
The IUPAC name of 4-[2-[2-[3-(2,2-difluoro-2-phenylethoxy)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol (CID 24880210) is 4-[2-[2-[3-(2,2-difluoro-2-phenylethoxy)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol.
What is the SMILES notation for 4-[2-[2-[3-(2,2-difluoro-2-phenylethoxy)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
The canonical SMILES for 4-[2-[2-[3-(2,2-difluoro-2-phenylethoxy)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol is OCc1cc(C(O)CNCCc2cccc(OCC(F)(F)c3ccccc3)c2)ccc1O.
What is the InChIKey of 4-[2-[2-[3-(2,2-difluoro-2-phenylethoxy)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
The InChIKey is UCSQGZIKNQYDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2NO4/c26-25(27,21-6-2-1-3-7-21)17-32-22-8-4-5-18(13-22)11-12-28-15-24(31)19-9-10-23(30)20(14-19)16-29/h1-10,13-14,24,28-31H,11-12,15-17H2.
What are the key properties of 4-[2-[2-[3-(2,2-difluoro-2-phenylethoxy)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
4-[2-[2-[3-(2,2-difluoro-2-phenylethoxy)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol has a molecular weight of 443.49 g/mol, XLogP of 3.92, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[3-(2,2-difluoro-2-phenylethoxy)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol is sourced from PubChem (CID 24880210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).