2-phenyl-2-[[1,1,1-trifluoro-2-[3-(methylamino)phenyl]but-3-en-2-yl]amino]ethanol

C19H21F3N2O — CID 138502472

IUPAC2-phenyl-2-[[1,1,1-trifluoro-2-[3-(methylamino)phenyl]but-3-en-2-yl]amino]ethanol
SMILESC=CC(NC(CO)c1ccccc1)(c1cccc(NC)c1)C(F)(F)F
InChIInChI=1S/C19H21F3N2O/c1-3-18(19(20,21)22,15-10-7-11-16(12-15)23-2)24-17(13-25)14-8-5-4-6-9-14/h3-12,17,23-25H,1,13H2,2H3
InChIKeyZHHIJUDABGBVTK-UHFFFAOYSA-N
MW350.38 g/mol
LogP4.00
Rot. Bonds7

About 2-phenyl-2-[[1,1,1-trifluoro-2-[3-(methylamino)phenyl]but-3-en-2-yl]amino]ethanol

2-phenyl-2-[[1,1,1-trifluoro-2-[3-(methylamino)phenyl]but-3-en-2-yl]amino]ethanol (PubChem CID 138502472) has the molecular formula C19H21F3N2O and a molecular weight of 350.38 g/mol. Its IUPAC name is 2-phenyl-2-[[1,1,1-trifluoro-2-[3-(methylamino)phenyl]but-3-en-2-yl]amino]ethanol.

Molecular Properties

Compound Name2-phenyl-2-[[1,1,1-trifluoro-2-[3-(methylamino)phenyl]but-3-en-2-yl]amino]ethanol
PubChem CID138502472
Molecular FormulaC19H21F3N2O
Molecular Weight350.38 g/mol
Exact Mass350.16
IUPAC Name2-phenyl-2-[[1,1,1-trifluoro-2-[3-(methylamino)phenyl]but-3-en-2-yl]amino]ethanol
SMILESC=CC(NC(CO)c1ccccc1)(c1cccc(NC)c1)C(F)(F)F
InChIInChI=1S/C19H21F3N2O/c1-3-18(19(20,21)22,15-10-7-11-16(12-15)23-2)24-17(13-25)14-8-5-4-6-9-14/h3-12,17,23-25H,1,13H2,2H3
InChIKeyZHHIJUDABGBVTK-UHFFFAOYSA-N
XLogP4.00
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 123883586
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CID 102383013
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3-fluoro-2-(fluoromethyl)-2-[(2-hydroxy-1-phenylethyl)amino]propanenitrile
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(2R)-2-phenyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]ethanol
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(2S)-2-amino-2-phenylethanol;methane;(2S)-2-phenyl-2-(tritylamino)ethanol
CID 158097033
1-[(1R)-3-methyl-1-phenylbutyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100653824
(2R)-2-phenyl-2-[[(1R)-1-phenylprop-2-enyl]amino]ethanol
CID 11032401
(2R)-2-[[(3R)-2,2-dimethylhex-5-en-3-yl]amino]-2-phenylethanol
CID 11172674
(2S)-2-phenyl-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]ethanol
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2-[2-(dimethylamino)ethylamino]-2-[3-(trifluoromethyl)phenyl]ethanol
CID 61053912

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-[[1,1,1-trifluoro-2-[3-(methylamino)phenyl]but-3-en-2-yl]amino]ethanol?
The IUPAC name of 2-phenyl-2-[[1,1,1-trifluoro-2-[3-(methylamino)phenyl]but-3-en-2-yl]amino]ethanol (CID 138502472) is 2-phenyl-2-[[1,1,1-trifluoro-2-[3-(methylamino)phenyl]but-3-en-2-yl]amino]ethanol.
What is the SMILES notation for 2-phenyl-2-[[1,1,1-trifluoro-2-[3-(methylamino)phenyl]but-3-en-2-yl]amino]ethanol?
The canonical SMILES for 2-phenyl-2-[[1,1,1-trifluoro-2-[3-(methylamino)phenyl]but-3-en-2-yl]amino]ethanol is C=CC(NC(CO)c1ccccc1)(c1cccc(NC)c1)C(F)(F)F.
What is the InChIKey of 2-phenyl-2-[[1,1,1-trifluoro-2-[3-(methylamino)phenyl]but-3-en-2-yl]amino]ethanol?
The InChIKey is ZHHIJUDABGBVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O/c1-3-18(19(20,21)22,15-10-7-11-16(12-15)23-2)24-17(13-25)14-8-5-4-6-9-14/h3-12,17,23-25H,1,13H2,2H3.
What are the key properties of 2-phenyl-2-[[1,1,1-trifluoro-2-[3-(methylamino)phenyl]but-3-en-2-yl]amino]ethanol?
2-phenyl-2-[[1,1,1-trifluoro-2-[3-(methylamino)phenyl]but-3-en-2-yl]amino]ethanol has a molecular weight of 350.38 g/mol, XLogP of 4.00, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-[[1,1,1-trifluoro-2-[3-(methylamino)phenyl]but-3-en-2-yl]amino]ethanol is sourced from PubChem (CID 138502472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).