1,1,1-trifluoro-4-hydroxy-4-pyridin-3-ylbut-3-en-2-one

C9H6F3NO2 — CID 781038

IUPAC1,1,1-trifluoro-4-hydroxy-4-pyridin-3-ylbut-3-en-2-one
SMILESO=C(C=C(O)c1cccnc1)C(F)(F)F
InChIInChI=1S/C9H6F3NO2/c10-9(11,12)8(15)4-7(14)6-2-1-3-13-5-6/h1-5,14H
InChIKeyDNVLDHZYSHRIBQ-UHFFFAOYSA-N
MW217.15 g/mol
LogP2.11
Rot. Bonds2

About 1,1,1-trifluoro-4-hydroxy-4-pyridin-3-ylbut-3-en-2-one

1,1,1-trifluoro-4-hydroxy-4-pyridin-3-ylbut-3-en-2-one (PubChem CID 781038) has the molecular formula C9H6F3NO2 and a molecular weight of 217.15 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-hydroxy-4-pyridin-3-ylbut-3-en-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-hydroxy-4-pyridin-3-ylbut-3-en-2-one
PubChem CID781038
Molecular FormulaC9H6F3NO2
Molecular Weight217.15 g/mol
Exact Mass217.04
IUPAC Name1,1,1-trifluoro-4-hydroxy-4-pyridin-3-ylbut-3-en-2-one
SMILESO=C(C=C(O)c1cccnc1)C(F)(F)F
InChIInChI=1S/C9H6F3NO2/c10-9(11,12)8(15)4-7(14)6-2-1-3-13-5-6/h1-5,14H
InChIKeyDNVLDHZYSHRIBQ-UHFFFAOYSA-N
XLogP2.11
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 ≤ 52.11
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 1,1,1-trifluoro-4-hydroxy-4-pyridin-3-ylbut-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

4-hydroxy-2-oxo-4-pyridin-3-ylbut-3-enoic acid
CID 74709093
3-hydroxy-3-pyridin-3-yl-1-pyridin-4-ylprop-2-en-1-one
CID 139178157
CID 157283677
CID 157283677
nickel;pyridine-3-carboxylic acid
CID 174049937
calcium;hydride;pyridine-3-carboxylic acid
CID 173013176
(Z)-1-hydroxy-1-pyridin-3-ylhept-1-en-3-one
CID 45272531
1-phenyl-2-pyridin-3-ylethane-1,2-dione
CID 10987556
(Z)-4-(3,4-dichlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
CID 7147483
(Z)-3-hydroxy-1-(4-propan-2-ylphenyl)-3-pyridin-3-ylprop-2-en-1-one
CID 98470060
(Z)-4-(2-chloro-4-pyridinyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
CID 25258346
4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-dione;hydrochloride
CID 163330137
benzene;pyridine-3-carboxamide
CID 66766032

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-hydroxy-4-pyridin-3-ylbut-3-en-2-one?
The IUPAC name of 1,1,1-trifluoro-4-hydroxy-4-pyridin-3-ylbut-3-en-2-one (CID 781038) is 1,1,1-trifluoro-4-hydroxy-4-pyridin-3-ylbut-3-en-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4-hydroxy-4-pyridin-3-ylbut-3-en-2-one?
The canonical SMILES for 1,1,1-trifluoro-4-hydroxy-4-pyridin-3-ylbut-3-en-2-one is O=C(C=C(O)c1cccnc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-hydroxy-4-pyridin-3-ylbut-3-en-2-one?
The InChIKey is DNVLDHZYSHRIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO2/c10-9(11,12)8(15)4-7(14)6-2-1-3-13-5-6/h1-5,14H.
What are the key properties of 1,1,1-trifluoro-4-hydroxy-4-pyridin-3-ylbut-3-en-2-one?
1,1,1-trifluoro-4-hydroxy-4-pyridin-3-ylbut-3-en-2-one has a molecular weight of 217.15 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-hydroxy-4-pyridin-3-ylbut-3-en-2-one is sourced from PubChem (CID 781038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).