2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoroindazol-1-yl)-2-phenylbut-1-enyl]phenoxy]ethanamine

C25H21F4N3O — CID 154620210

IUPAC2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoroindazol-1-yl)-2-phenylbut-1-enyl]phenoxy]ethanamine
SMILESNCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)n2nc(F)c3ccccc32)cc1
InChIInChI=1S/C25H21F4N3O/c26-24-20-8-4-5-9-22(20)32(31-24)23(18-10-12-19(13-11-18)33-15-14-30)21(16-25(27,28)29)17-6-2-1-3-7-17/h1-13H,14-16,30H2/b23-21+
InChIKeyJCOIUGJVRZBSDE-XTQSDGFTSA-N
MW455.46 g/mol
LogP5.88
Rot. Bonds7

About 2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoroindazol-1-yl)-2-phenylbut-1-enyl]phenoxy]ethanamine

2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoroindazol-1-yl)-2-phenylbut-1-enyl]phenoxy]ethanamine (PubChem CID 154620210) has the molecular formula C25H21F4N3O and a molecular weight of 455.46 g/mol. Its IUPAC name is 2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoroindazol-1-yl)-2-phenylbut-1-enyl]phenoxy]ethanamine.

Molecular Properties

Compound Name2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoroindazol-1-yl)-2-phenylbut-1-enyl]phenoxy]ethanamine
PubChem CID154620210
Molecular FormulaC25H21F4N3O
Molecular Weight455.46 g/mol
Exact Mass455.16
IUPAC Name2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoroindazol-1-yl)-2-phenylbut-1-enyl]phenoxy]ethanamine
SMILESNCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)n2nc(F)c3ccccc32)cc1
InChIInChI=1S/C25H21F4N3O/c26-24-20-8-4-5-9-22(20)32(31-24)23(18-10-12-19(13-11-18)33-15-14-30)21(16-25(27,28)29)17-6-2-1-3-7-17/h1-13H,14-16,30H2/b23-21+
InChIKeyJCOIUGJVRZBSDE-XTQSDGFTSA-N
XLogP5.88
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.46
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-[(E)-1-[4-(2-aminoethoxy)phenyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]benzenecarboximidoyl fluoride
CID 145199676
2-[4-[4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethyl hydrogen carbonate
CID 134544039
2-[4-[(E)-1-bromo-2-fluoro-2-phenylethenyl]phenoxy]ethanamine
CID 102111079
4-[1-[4-(2-aminoethoxy)phenyl]-4-chloro-1-phenylbut-1-en-2-yl]phenol
CID 165015784
2-(4-indazol-1-ylphenoxy)ethanamine
CID 82513930
2,2,2-trifluoroethyl 1-benzoylindazole-3-carboxylate
CID 53357864
4-aminobenzoic acid;4-(2-aminoethoxy)benzoic acid
CID 157214876
benzotriazol-1-yl-[4-(2-phenoxyethoxy)phenyl]methanone
CID 4952668
4-(4-carbazol-9-ylbutoxy)benzoic acid
CID 11631838
2-[4-(2-aminoethoxy)phenoxy]ethanamine;dihydrochloride
CID 46786149
4-[(E)-1-[4-(2-aminoethoxy)phenyl]-1-(4-hydroxyphenyl)but-1-en-2-yl]phenol
CID 73386689
2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl carbamate
CID 134519334

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoroindazol-1-yl)-2-phenylbut-1-enyl]phenoxy]ethanamine?
The IUPAC name of 2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoroindazol-1-yl)-2-phenylbut-1-enyl]phenoxy]ethanamine (CID 154620210) is 2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoroindazol-1-yl)-2-phenylbut-1-enyl]phenoxy]ethanamine.
What is the SMILES notation for 2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoroindazol-1-yl)-2-phenylbut-1-enyl]phenoxy]ethanamine?
The canonical SMILES for 2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoroindazol-1-yl)-2-phenylbut-1-enyl]phenoxy]ethanamine is NCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)n2nc(F)c3ccccc32)cc1.
What is the InChIKey of 2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoroindazol-1-yl)-2-phenylbut-1-enyl]phenoxy]ethanamine?
The InChIKey is JCOIUGJVRZBSDE-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H21F4N3O/c26-24-20-8-4-5-9-22(20)32(31-24)23(18-10-12-19(13-11-18)33-15-14-30)21(16-25(27,28)29)17-6-2-1-3-7-17/h1-13H,14-16,30H2/b23-21+.
What are the key properties of 2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoroindazol-1-yl)-2-phenylbut-1-enyl]phenoxy]ethanamine?
2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoroindazol-1-yl)-2-phenylbut-1-enyl]phenoxy]ethanamine has a molecular weight of 455.46 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoroindazol-1-yl)-2-phenylbut-1-enyl]phenoxy]ethanamine is sourced from PubChem (CID 154620210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).