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

C26H26F3NO2 — CID 70377420

IUPAC3-[2-[4-[(E)-3,3,3-trifluoro-1,2-diphenylprop-1-enyl]phenoxy]ethylamino]propan-1-ol
SMILESOCCCNCCOc1ccc(/C(=C(\c2ccccc2)C(F)(F)F)c2ccccc2)cc1
InChIInChI=1S/C26H26F3NO2/c27-26(28,29)25(22-10-5-2-6-11-22)24(20-8-3-1-4-9-20)21-12-14-23(15-13-21)32-19-17-30-16-7-18-31/h1-6,8-15,30-31H,7,16-19H2/b25-24+
InChIKeyWTDMTMGOYKRWOR-OCOZRVBESA-N
MW441.49 g/mol
LogP5.56
Rot. Bonds10

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

3-[2-[4-[(E)-3,3,3-trifluoro-1,2-diphenylprop-1-enyl]phenoxy]ethylamino]propan-1-ol (PubChem CID 70377420) has the molecular formula C26H26F3NO2 and a molecular weight of 441.49 g/mol. Its IUPAC name is 3-[2-[4-[(E)-3,3,3-trifluoro-1,2-diphenylprop-1-enyl]phenoxy]ethylamino]propan-1-ol.

Molecular Properties

Compound Name3-[2-[4-[(E)-3,3,3-trifluoro-1,2-diphenylprop-1-enyl]phenoxy]ethylamino]propan-1-ol
PubChem CID70377420
Molecular FormulaC26H26F3NO2
Molecular Weight441.49 g/mol
Exact Mass441.19
IUPAC Name3-[2-[4-[(E)-3,3,3-trifluoro-1,2-diphenylprop-1-enyl]phenoxy]ethylamino]propan-1-ol
SMILESOCCCNCCOc1ccc(/C(=C(\c2ccccc2)C(F)(F)F)c2ccccc2)cc1
InChIInChI=1S/C26H26F3NO2/c27-26(28,29)25(22-10-5-2-6-11-22)24(20-8-3-1-4-9-20)21-12-14-23(15-13-21)32-19-17-30-16-7-18-31/h1-6,8-15,30-31H,7,16-19H2/b25-24+
InChIKeyWTDMTMGOYKRWOR-OCOZRVBESA-N
XLogP5.56
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.49
LogP ≤ 55.56
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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Related Compounds

3-[4-[1-[4-(3-hydroxypropoxy)phenyl]-2,2-diphenylethenyl]phenoxy]propan-1-ol
CID 177306952
1-(2-azidoethoxy)-4-(3,3,3-trifluoro-1,2-diphenylprop-1-enyl)benzene
CID 54272184
N,N-dimethyl-2-[4-[(E)-3,3,3-trifluoro-1,2-diphenylprop-1-enyl]phenoxy]ethanamine;sulfuric acid
CID 70377377
N'-hydroxy-4-[2-(3-hydroxypropylamino)ethoxy]benzenecarboximidamide
CID 77029004
4-[2-(butylamino)ethoxy]benzoic acid
CID 103232655
3-phenoxy-N-(3-phenoxypropyl)propan-1-amine;hydrochloride
CID 18793133
benzyl 2-[4-[3-(3-hydroxypropylamino)propoxy]phenyl]acetate
CID 67767401
1-fluoro-4-[(Z)-3,3,3-trifluoro-1-(4-methoxyphenyl)-2-phenylprop-1-enyl]benzene
CID 21274917
4-bromo-N-(2-phenoxyethyl)butan-1-amine
CID 106844867
4-[4-(2-phenoxyethoxy)anilino]butan-1-ol
CID 54803419
4-(3-hydroxypropoxy)benzoic acid
CID 13423286
N-(2-phenoxyethyl)-3-propan-2-yloxypropan-1-amine
CID 60691183

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(E)-3,3,3-trifluoro-1,2-diphenylprop-1-enyl]phenoxy]ethylamino]propan-1-ol?
The IUPAC name of 3-[2-[4-[(E)-3,3,3-trifluoro-1,2-diphenylprop-1-enyl]phenoxy]ethylamino]propan-1-ol (CID 70377420) is 3-[2-[4-[(E)-3,3,3-trifluoro-1,2-diphenylprop-1-enyl]phenoxy]ethylamino]propan-1-ol.
What is the SMILES notation for 3-[2-[4-[(E)-3,3,3-trifluoro-1,2-diphenylprop-1-enyl]phenoxy]ethylamino]propan-1-ol?
The canonical SMILES for 3-[2-[4-[(E)-3,3,3-trifluoro-1,2-diphenylprop-1-enyl]phenoxy]ethylamino]propan-1-ol is OCCCNCCOc1ccc(/C(=C(\c2ccccc2)C(F)(F)F)c2ccccc2)cc1.
What is the InChIKey of 3-[2-[4-[(E)-3,3,3-trifluoro-1,2-diphenylprop-1-enyl]phenoxy]ethylamino]propan-1-ol?
The InChIKey is WTDMTMGOYKRWOR-OCOZRVBESA-N. The full InChI is InChI=1S/C26H26F3NO2/c27-26(28,29)25(22-10-5-2-6-11-22)24(20-8-3-1-4-9-20)21-12-14-23(15-13-21)32-19-17-30-16-7-18-31/h1-6,8-15,30-31H,7,16-19H2/b25-24+.
What are the key properties of 3-[2-[4-[(E)-3,3,3-trifluoro-1,2-diphenylprop-1-enyl]phenoxy]ethylamino]propan-1-ol?
3-[2-[4-[(E)-3,3,3-trifluoro-1,2-diphenylprop-1-enyl]phenoxy]ethylamino]propan-1-ol has a molecular weight of 441.49 g/mol, XLogP of 5.56, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(E)-3,3,3-trifluoro-1,2-diphenylprop-1-enyl]phenoxy]ethylamino]propan-1-ol is sourced from PubChem (CID 70377420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).