3-amino-4,4,4-trifluoro-3-hydroxy-1-phenyl-2-propan-2-ylbutan-1-one

C13H16F3NO2 — CID 23290079

IUPAC3-amino-4,4,4-trifluoro-3-hydroxy-1-phenyl-2-propan-2-ylbutan-1-one
SMILESCC(C)C(C(=O)c1ccccc1)C(N)(O)C(F)(F)F
InChIInChI=1S/C13H16F3NO2/c1-8(2)10(12(17,19)13(14,15)16)11(18)9-6-4-3-5-7-9/h3-8,10,19H,17H2,1-2H3
InChIKeyZAOAFNUEEOJVCU-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.35
Rot. Bonds4

About 3-amino-4,4,4-trifluoro-3-hydroxy-1-phenyl-2-propan-2-ylbutan-1-one

3-amino-4,4,4-trifluoro-3-hydroxy-1-phenyl-2-propan-2-ylbutan-1-one (PubChem CID 23290079) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is 3-amino-4,4,4-trifluoro-3-hydroxy-1-phenyl-2-propan-2-ylbutan-1-one.

Molecular Properties

Compound Name3-amino-4,4,4-trifluoro-3-hydroxy-1-phenyl-2-propan-2-ylbutan-1-one
PubChem CID23290079
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Name3-amino-4,4,4-trifluoro-3-hydroxy-1-phenyl-2-propan-2-ylbutan-1-one
SMILESCC(C)C(C(=O)c1ccccc1)C(N)(O)C(F)(F)F
InChIInChI=1S/C13H16F3NO2/c1-8(2)10(12(17,19)13(14,15)16)11(18)9-6-4-3-5-7-9/h3-8,10,19H,17H2,1-2H3
InChIKeyZAOAFNUEEOJVCU-UHFFFAOYSA-N
XLogP2.35
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-amino-4,4,4-trifluoro-3-hydroxy-1-phenyl-2-propan-2-ylbutan-1-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

(2R)-2-amino-3-methyl-1-phenylbutan-1-one
CID 23245859
4,4,4-trifluoro-3,3-dihydroxy-2-iodo-1-phenylbutan-1-one
CID 135045219
trifluoromethyl 2-methyl-3-oxo-3-phenylpropanoate
CID 70173692
2,2-difluoro-3-hydroxy-4-methyl-1-phenylpentan-1-one
CID 10513528
(2S,3R)-4,4,4-trifluoro-3-hydroxy-2-methyl-1-phenylbutan-1-one
CID 101153138
3,3,4,4,5,5,5-heptafluoro-2-hydroxy-1-phenylpentan-1-one
CID 101051486
2-methyl-1-phenylpropan-1-one;1-phenylethanone
CID 162124258
3-amino-2,2-difluoro-4-oxo-4-phenylbutanoic acid
CID 68606166
3-hydroxy-2,4,4-trimethyl-1-phenylpentan-1-one
CID 13023589
3,3,4,5,5,5-hexafluoro-2-methyl-1-phenylpentan-1-one
CID 139779383
5,5,5-trifluoro-2,4-dimethyl-1-phenylpentan-1-one
CID 54076054
benzamide;2,3-dimethylbutane
CID 162214835

Frequently Asked Questions

What is the IUPAC name of 3-amino-4,4,4-trifluoro-3-hydroxy-1-phenyl-2-propan-2-ylbutan-1-one?
The IUPAC name of 3-amino-4,4,4-trifluoro-3-hydroxy-1-phenyl-2-propan-2-ylbutan-1-one (CID 23290079) is 3-amino-4,4,4-trifluoro-3-hydroxy-1-phenyl-2-propan-2-ylbutan-1-one.
What is the SMILES notation for 3-amino-4,4,4-trifluoro-3-hydroxy-1-phenyl-2-propan-2-ylbutan-1-one?
The canonical SMILES for 3-amino-4,4,4-trifluoro-3-hydroxy-1-phenyl-2-propan-2-ylbutan-1-one is CC(C)C(C(=O)c1ccccc1)C(N)(O)C(F)(F)F.
What is the InChIKey of 3-amino-4,4,4-trifluoro-3-hydroxy-1-phenyl-2-propan-2-ylbutan-1-one?
The InChIKey is ZAOAFNUEEOJVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-8(2)10(12(17,19)13(14,15)16)11(18)9-6-4-3-5-7-9/h3-8,10,19H,17H2,1-2H3.
What are the key properties of 3-amino-4,4,4-trifluoro-3-hydroxy-1-phenyl-2-propan-2-ylbutan-1-one?
3-amino-4,4,4-trifluoro-3-hydroxy-1-phenyl-2-propan-2-ylbutan-1-one has a molecular weight of 275.27 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,4,4-trifluoro-3-hydroxy-1-phenyl-2-propan-2-ylbutan-1-one is sourced from PubChem (CID 23290079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).