1-[3-[1,1,1-trifluoro-2-[(2-hydroxy-1-phenylethyl)amino]but-3-en-2-yl]phenyl]propan-2-one

C21H22F3NO2 — CID 58376979

IUPAC1-[3-[1,1,1-trifluoro-2-[(2-hydroxy-1-phenylethyl)amino]but-3-en-2-yl]phenyl]propan-2-one
SMILESC=CC(NC(CO)c1ccccc1)(c1cccc(CC(C)=O)c1)C(F)(F)F
InChIInChI=1S/C21H22F3NO2/c1-3-20(21(22,23)24,18-11-7-8-16(13-18)12-15(2)27)25-19(14-26)17-9-5-4-6-10-17/h3-11,13,19,25-26H,1,12,14H2,2H3
InChIKeyZLCSLLYQZHZRRF-UHFFFAOYSA-N
MW377.41 g/mol
LogP4.08
Rot. Bonds8

About 1-[3-[1,1,1-trifluoro-2-[(2-hydroxy-1-phenylethyl)amino]but-3-en-2-yl]phenyl]propan-2-one

1-[3-[1,1,1-trifluoro-2-[(2-hydroxy-1-phenylethyl)amino]but-3-en-2-yl]phenyl]propan-2-one (PubChem CID 58376979) has the molecular formula C21H22F3NO2 and a molecular weight of 377.41 g/mol. Its IUPAC name is 1-[3-[1,1,1-trifluoro-2-[(2-hydroxy-1-phenylethyl)amino]but-3-en-2-yl]phenyl]propan-2-one.

Molecular Properties

Compound Name1-[3-[1,1,1-trifluoro-2-[(2-hydroxy-1-phenylethyl)amino]but-3-en-2-yl]phenyl]propan-2-one
PubChem CID58376979
Molecular FormulaC21H22F3NO2
Molecular Weight377.41 g/mol
Exact Mass377.16
IUPAC Name1-[3-[1,1,1-trifluoro-2-[(2-hydroxy-1-phenylethyl)amino]but-3-en-2-yl]phenyl]propan-2-one
SMILESC=CC(NC(CO)c1ccccc1)(c1cccc(CC(C)=O)c1)C(F)(F)F
InChIInChI=1S/C21H22F3NO2/c1-3-20(21(22,23)24,18-11-7-8-16(13-18)12-15(2)27)25-19(14-26)17-9-5-4-6-10-17/h3-11,13,19,25-26H,1,12,14H2,2H3
InChIKeyZLCSLLYQZHZRRF-UHFFFAOYSA-N
XLogP4.08
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-((2S,3R)-4-(1-(3-tert-butylphenyl)-4-oxocyclohexylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 45486952
trans-(1S,2S)-5,5-difluoro-N-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-2-phenylcyclohexane-1-carboxamide
CID 145982955
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(1S)-2-hydroxy-1-phenylethyl]propanamide
CID 44334280
N-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-(3-(2-oxocyclopentyl)phenyl)cyclohexylamino)butan-2-yl)acetamide
CID 49862245
N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]-3-(trifluoromethyl)benzamide
CID 71716996
trans-(1S,2S)-N-[(1R)-2-hydroxy-1-phenylethyl]-2-phenylcyclohexane-1-carboxamide
CID 145991916
N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2,2-diphenylacetamide
CID 164614126
trans-(1S,2S)-5,5-difluoro-N-[(1R)-2-hydroxy-1-phenylethyl]-2-phenylcyclohexane-1-carboxamide
CID 145979181
4-Methyl-2-[5-(6-methyl-piperidin-2-yl)-4'-trifluoromethyl-biphenyl-3-yl]-pentanoic acid
CID 25268342
N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(hydroxymethyl)-1-phenylcyclohexane-1-carboxamide
CID 22293461
Ethanol, 2-(alpha-methyl-m-trifluoromethylphenethylamino)-, phenylacetate
CID 52726
Ethanol, 2-(alpha-methyl-m-trifluoromethylphenethylamino)-, 2-phenylbutyrate
CID 52727

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1,1,1-trifluoro-2-[(2-hydroxy-1-phenylethyl)amino]but-3-en-2-yl]phenyl]propan-2-one?
The IUPAC name of 1-[3-[1,1,1-trifluoro-2-[(2-hydroxy-1-phenylethyl)amino]but-3-en-2-yl]phenyl]propan-2-one (CID 58376979) is 1-[3-[1,1,1-trifluoro-2-[(2-hydroxy-1-phenylethyl)amino]but-3-en-2-yl]phenyl]propan-2-one.
What is the SMILES notation for 1-[3-[1,1,1-trifluoro-2-[(2-hydroxy-1-phenylethyl)amino]but-3-en-2-yl]phenyl]propan-2-one?
The canonical SMILES for 1-[3-[1,1,1-trifluoro-2-[(2-hydroxy-1-phenylethyl)amino]but-3-en-2-yl]phenyl]propan-2-one is C=CC(NC(CO)c1ccccc1)(c1cccc(CC(C)=O)c1)C(F)(F)F.
What is the InChIKey of 1-[3-[1,1,1-trifluoro-2-[(2-hydroxy-1-phenylethyl)amino]but-3-en-2-yl]phenyl]propan-2-one?
The InChIKey is ZLCSLLYQZHZRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO2/c1-3-20(21(22,23)24,18-11-7-8-16(13-18)12-15(2)27)25-19(14-26)17-9-5-4-6-10-17/h3-11,13,19,25-26H,1,12,14H2,2H3.
What are the key properties of 1-[3-[1,1,1-trifluoro-2-[(2-hydroxy-1-phenylethyl)amino]but-3-en-2-yl]phenyl]propan-2-one?
1-[3-[1,1,1-trifluoro-2-[(2-hydroxy-1-phenylethyl)amino]but-3-en-2-yl]phenyl]propan-2-one has a molecular weight of 377.41 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1,1,1-trifluoro-2-[(2-hydroxy-1-phenylethyl)amino]but-3-en-2-yl]phenyl]propan-2-one is sourced from PubChem (CID 58376979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).