2-hydroxy-1-[5-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one

C9H6F3NO2 — CID 174382353

IUPAC2-hydroxy-1-[5-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one
SMILESC=C(O)C(=O)c1cncc(C(F)(F)F)c1
InChIInChI=1S/C9H6F3NO2/c1-5(14)8(15)6-2-7(4-13-3-6)9(10,11)12/h2-4,14H,1H2
InChIKeyWBDDKUXTUYKVKD-UHFFFAOYSA-N
MW217.15 g/mol
LogP2.35
Rot. Bonds2

About 2-hydroxy-1-[5-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one

2-hydroxy-1-[5-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one (PubChem CID 174382353) has the molecular formula C9H6F3NO2 and a molecular weight of 217.15 g/mol. Its IUPAC name is 2-hydroxy-1-[5-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one.

Molecular Properties

Compound Name2-hydroxy-1-[5-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one
PubChem CID174382353
Molecular FormulaC9H6F3NO2
Molecular Weight217.15 g/mol
Exact Mass217.04
IUPAC Name2-hydroxy-1-[5-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one
SMILESC=C(O)C(=O)c1cncc(C(F)(F)F)c1
InChIInChI=1S/C9H6F3NO2/c1-5(14)8(15)6-2-7(4-13-3-6)9(10,11)12/h2-4,14H,1H2
InChIKeyWBDDKUXTUYKVKD-UHFFFAOYSA-N
XLogP2.35
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.15
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-hydroxy-1-[5-(trifluoromethyl)-3-pyridinyl]prop-2-en-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

N-pyrimidin-2-yl-5-(trifluoromethyl)pyridine-3-carboxamide
CID 154758058
ethyl 3-oxo-3-[5-(trifluoromethyl)-3-pyridinyl]propanoate
CID 165166476
1-[5-(trifluoromethyl)-3-pyridinyl]cyclobutane-1-carboxylic acid
CID 115009001
5-(1,1-difluoroethyl)pyridine-3-carboxamide
CID 170579428
4-[5-(trifluoromethyl)-3-pyridinyl]benzamide
CID 175895572
5-(trifluoromethyl)pyridine-3-thiolate
CID 165348790
pyridine-3,5-dicarboxylic acid;hydrochloride
CID 66910809
3-methyl-5-(trifluoromethyl)pyridine
CID 143745835
3,5-bis(trifluoromethyl)benzoic acid;ethane
CID 143967931
CID 123329918
CID 123329918
1-[2-[[5-(trifluoromethyl)-3-pyridinyl]oxy]ethyl]pyrazole-4-carboxylic acid
CID 162444687
(2S)-2-amino-4-[5-(trifluoromethyl)-3-pyridinyl]butanoic acid
CID 169025163

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[5-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one?
The IUPAC name of 2-hydroxy-1-[5-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one (CID 174382353) is 2-hydroxy-1-[5-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one.
What is the SMILES notation for 2-hydroxy-1-[5-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one?
The canonical SMILES for 2-hydroxy-1-[5-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one is C=C(O)C(=O)c1cncc(C(F)(F)F)c1.
What is the InChIKey of 2-hydroxy-1-[5-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one?
The InChIKey is WBDDKUXTUYKVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO2/c1-5(14)8(15)6-2-7(4-13-3-6)9(10,11)12/h2-4,14H,1H2.
What are the key properties of 2-hydroxy-1-[5-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one?
2-hydroxy-1-[5-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one has a molecular weight of 217.15 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[5-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one is sourced from PubChem (CID 174382353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).