2-[2-[4-[(E)-3,3,3-trifluoro-1,2-diphenylprop-1-enyl]phenoxy]ethylamino]ethanol

C25H24F3NO2 — CID 3033654

IUPAC2-[2-[4-[(E)-3,3,3-trifluoro-1,2-diphenylprop-1-enyl]phenoxy]ethylamino]ethanol
SMILESOCCNCCOc1ccc(/C(=C(\c2ccccc2)C(F)(F)F)c2ccccc2)cc1
InChIInChI=1S/C25H24F3NO2/c26-25(27,28)24(21-9-5-2-6-10-21)23(19-7-3-1-4-8-19)20-11-13-22(14-12-20)31-18-16-29-15-17-30/h1-14,29-30H,15-18H2/b24-23+
InChIKeyMHXVDXXARZCVRK-WCWDXBQESA-N
MW427.47 g/mol
LogP5.17
Rot. Bonds9

About 2-[2-[4-[(E)-3,3,3-trifluoro-1,2-diphenylprop-1-enyl]phenoxy]ethylamino]ethanol

2-[2-[4-[(E)-3,3,3-trifluoro-1,2-diphenylprop-1-enyl]phenoxy]ethylamino]ethanol (PubChem CID 3033654) has the molecular formula C25H24F3NO2 and a molecular weight of 427.47 g/mol. Its IUPAC name is 2-[2-[4-[(E)-3,3,3-trifluoro-1,2-diphenylprop-1-enyl]phenoxy]ethylamino]ethanol.

Molecular Properties

Compound Name2-[2-[4-[(E)-3,3,3-trifluoro-1,2-diphenylprop-1-enyl]phenoxy]ethylamino]ethanol
PubChem CID3033654
Molecular FormulaC25H24F3NO2
Molecular Weight427.47 g/mol
Exact Mass427.18
IUPAC Name2-[2-[4-[(E)-3,3,3-trifluoro-1,2-diphenylprop-1-enyl]phenoxy]ethylamino]ethanol
SMILESOCCNCCOc1ccc(/C(=C(\c2ccccc2)C(F)(F)F)c2ccccc2)cc1
InChIInChI=1S/C25H24F3NO2/c26-25(27,28)24(21-9-5-2-6-10-21)23(19-7-3-1-4-8-19)20-11-13-22(14-12-20)31-18-16-29-15-17-30/h1-14,29-30H,15-18H2/b24-23+
InChIKeyMHXVDXXARZCVRK-WCWDXBQESA-N
XLogP5.17
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.47
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(E)-3,3,3-trifluoro-1,2-diphenylprop-1-enyl]phenoxy]ethylamino]ethanol?
The IUPAC name of 2-[2-[4-[(E)-3,3,3-trifluoro-1,2-diphenylprop-1-enyl]phenoxy]ethylamino]ethanol (CID 3033654) is 2-[2-[4-[(E)-3,3,3-trifluoro-1,2-diphenylprop-1-enyl]phenoxy]ethylamino]ethanol.
What is the SMILES notation for 2-[2-[4-[(E)-3,3,3-trifluoro-1,2-diphenylprop-1-enyl]phenoxy]ethylamino]ethanol?
The canonical SMILES for 2-[2-[4-[(E)-3,3,3-trifluoro-1,2-diphenylprop-1-enyl]phenoxy]ethylamino]ethanol is OCCNCCOc1ccc(/C(=C(\c2ccccc2)C(F)(F)F)c2ccccc2)cc1.
What is the InChIKey of 2-[2-[4-[(E)-3,3,3-trifluoro-1,2-diphenylprop-1-enyl]phenoxy]ethylamino]ethanol?
The InChIKey is MHXVDXXARZCVRK-WCWDXBQESA-N. The full InChI is InChI=1S/C25H24F3NO2/c26-25(27,28)24(21-9-5-2-6-10-21)23(19-7-3-1-4-8-19)20-11-13-22(14-12-20)31-18-16-29-15-17-30/h1-14,29-30H,15-18H2/b24-23+.
What are the key properties of 2-[2-[4-[(E)-3,3,3-trifluoro-1,2-diphenylprop-1-enyl]phenoxy]ethylamino]ethanol?
2-[2-[4-[(E)-3,3,3-trifluoro-1,2-diphenylprop-1-enyl]phenoxy]ethylamino]ethanol has a molecular weight of 427.47 g/mol, XLogP of 5.17, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(E)-3,3,3-trifluoro-1,2-diphenylprop-1-enyl]phenoxy]ethylamino]ethanol is sourced from PubChem (CID 3033654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).