(Z)-1,1,1-trifluoro-4-(2-hydroxyphenyl)-4-(propan-2-ylamino)but-3-en-2-one

C13H14F3NO2 — CID 23237209

IUPAC(Z)-1,1,1-trifluoro-4-(2-hydroxyphenyl)-4-(propan-2-ylamino)but-3-en-2-one
SMILESCC(C)N/C(=C\C(=O)C(F)(F)F)c1ccccc1O
InChIInChI=1S/C13H14F3NO2/c1-8(2)17-10(7-12(19)13(14,15)16)9-5-3-4-6-11(9)18/h3-8,17-18H,1-2H3/b10-7-
InChIKeyZEWVBSQUTGYOLR-YFHOEESVSA-N
MW273.25 g/mol
LogP2.86
Rot. Bonds4

About (Z)-1,1,1-trifluoro-4-(2-hydroxyphenyl)-4-(propan-2-ylamino)but-3-en-2-one

(Z)-1,1,1-trifluoro-4-(2-hydroxyphenyl)-4-(propan-2-ylamino)but-3-en-2-one (PubChem CID 23237209) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is (Z)-1,1,1-trifluoro-4-(2-hydroxyphenyl)-4-(propan-2-ylamino)but-3-en-2-one.

Molecular Properties

Compound Name(Z)-1,1,1-trifluoro-4-(2-hydroxyphenyl)-4-(propan-2-ylamino)but-3-en-2-one
PubChem CID23237209
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Name(Z)-1,1,1-trifluoro-4-(2-hydroxyphenyl)-4-(propan-2-ylamino)but-3-en-2-one
SMILESCC(C)N/C(=C\C(=O)C(F)(F)F)c1ccccc1O
InChIInChI=1S/C13H14F3NO2/c1-8(2)17-10(7-12(19)13(14,15)16)9-5-3-4-6-11(9)18/h3-8,17-18H,1-2H3/b10-7-
InChIKeyZEWVBSQUTGYOLR-YFHOEESVSA-N
XLogP2.86
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-1,1,1-trifluoro-4-(2-hydroxyphenyl)-4-(propan-2-ylamino)but-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(Butylamino)methyl]phenol
CID 487839
2(1H)-Pyridinone, 5-ethyl-3-(((2-hydroxyphenyl)methyl)amino)-6-methyl-
CID 454357
2-Cyclohexylaminomethyl-phenol
CID 408357
o-Cresol, alpha-(hexylamino)-
CID 60211
Phenol, 2-((pentylamino)methyl)-
CID 3059110
2-[(2-Hydroxyphenyl)methylamino]propanoic acid
CID 541878
2-[1-(Methylamino)ethyl]phenol
CID 12289953
2-[(Propylamino)methyl]phenol
CID 12995219
2-Fluoro-6-[(methylamino)methyl]phenol
CID 82595581
2-{[(Propan-2-yl)amino]methyl}phenol
CID 5089589
(Z)-3-(benzylamino)-4,4-difluoro-1-(2-hydroxyphenyl)but-2-en-1-one
CID 5722319
2-[1-(Cyclopropylamino)-2,2,2-trifluoro-ethyl]phenol
CID 23656363

Frequently Asked Questions

What is the IUPAC name of (Z)-1,1,1-trifluoro-4-(2-hydroxyphenyl)-4-(propan-2-ylamino)but-3-en-2-one?
The IUPAC name of (Z)-1,1,1-trifluoro-4-(2-hydroxyphenyl)-4-(propan-2-ylamino)but-3-en-2-one (CID 23237209) is (Z)-1,1,1-trifluoro-4-(2-hydroxyphenyl)-4-(propan-2-ylamino)but-3-en-2-one.
What is the SMILES notation for (Z)-1,1,1-trifluoro-4-(2-hydroxyphenyl)-4-(propan-2-ylamino)but-3-en-2-one?
The canonical SMILES for (Z)-1,1,1-trifluoro-4-(2-hydroxyphenyl)-4-(propan-2-ylamino)but-3-en-2-one is CC(C)N/C(=C\C(=O)C(F)(F)F)c1ccccc1O.
What is the InChIKey of (Z)-1,1,1-trifluoro-4-(2-hydroxyphenyl)-4-(propan-2-ylamino)but-3-en-2-one?
The InChIKey is ZEWVBSQUTGYOLR-YFHOEESVSA-N. The full InChI is InChI=1S/C13H14F3NO2/c1-8(2)17-10(7-12(19)13(14,15)16)9-5-3-4-6-11(9)18/h3-8,17-18H,1-2H3/b10-7-.
What are the key properties of (Z)-1,1,1-trifluoro-4-(2-hydroxyphenyl)-4-(propan-2-ylamino)but-3-en-2-one?
(Z)-1,1,1-trifluoro-4-(2-hydroxyphenyl)-4-(propan-2-ylamino)but-3-en-2-one has a molecular weight of 273.25 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,1,1-trifluoro-4-(2-hydroxyphenyl)-4-(propan-2-ylamino)but-3-en-2-one is sourced from PubChem (CID 23237209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).