(E)-1,1,1-trifluoro-4-hydroxy-4-naphthalen-1-ylbut-3-en-2-one

C14H9F3O2 — CID 67502188

IUPAC(E)-1,1,1-trifluoro-4-hydroxy-4-naphthalen-1-ylbut-3-en-2-one
SMILESO=C(/C=C(/O)c1cccc2ccccc12)C(F)(F)F
InChIInChI=1S/C14H9F3O2/c15-14(16,17)13(19)8-12(18)11-7-3-5-9-4-1-2-6-10(9)11/h1-8,18H/b12-8+
InChIKeyZRAYSSKWYTWFQJ-XYOKQWHBSA-N
MW266.22 g/mol
LogP3.87
Rot. Bonds2

About (E)-1,1,1-trifluoro-4-hydroxy-4-naphthalen-1-ylbut-3-en-2-one

(E)-1,1,1-trifluoro-4-hydroxy-4-naphthalen-1-ylbut-3-en-2-one (PubChem CID 67502188) has the molecular formula C14H9F3O2 and a molecular weight of 266.22 g/mol. Its IUPAC name is (E)-1,1,1-trifluoro-4-hydroxy-4-naphthalen-1-ylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-1,1,1-trifluoro-4-hydroxy-4-naphthalen-1-ylbut-3-en-2-one
PubChem CID67502188
Molecular FormulaC14H9F3O2
Molecular Weight266.22 g/mol
Exact Mass266.06
IUPAC Name(E)-1,1,1-trifluoro-4-hydroxy-4-naphthalen-1-ylbut-3-en-2-one
SMILESO=C(/C=C(/O)c1cccc2ccccc12)C(F)(F)F
InChIInChI=1S/C14H9F3O2/c15-14(16,17)13(19)8-12(18)11-7-3-5-9-4-1-2-6-10(9)11/h1-8,18H/b12-8+
InChIKeyZRAYSSKWYTWFQJ-XYOKQWHBSA-N
XLogP3.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-1,1,1-trifluoro-4-hydroxy-4-naphthalen-1-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

(Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one
CID 5366057
methyl (Z)-4-hydroxy-4-naphthalen-1-yl-2-oxobut-3-enoate
CID 17245071
(Z)-4-(1-ethylindol-3-yl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
CID 139168536
2,2-dibromo-2-fluoro-1-naphthalen-1-ylethanone
CID 175439147
(E)-3-hydroxy-2-naphthalen-1-ylprop-2-enoic acid
CID 70525450
2-chloro-2,2-difluoro-1-naphthalen-1-ylethanone
CID 91636167
tris(naphthalene-1-carboxylic acid);phosphane
CID 172834804
(E)-4,4,4-trifluoro-1-naphthalen-1-ylbut-2-en-1-one
CID 101484406
ethene;(Z)-2-naphthalen-1-ylbut-2-enedioic acid
CID 175176672
2,2,2-trifluoro-1-naphthalen-1-ylethanethione
CID 23496318
benzene-1,3,5-tricarboxylic acid;naphthalene-1-carboxylic acid
CID 70544806
2-naphthalen-1-yl-4-oxobut-2-enoic acid
CID 173237233

Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1-trifluoro-4-hydroxy-4-naphthalen-1-ylbut-3-en-2-one?
The IUPAC name of (E)-1,1,1-trifluoro-4-hydroxy-4-naphthalen-1-ylbut-3-en-2-one (CID 67502188) is (E)-1,1,1-trifluoro-4-hydroxy-4-naphthalen-1-ylbut-3-en-2-one.
What is the SMILES notation for (E)-1,1,1-trifluoro-4-hydroxy-4-naphthalen-1-ylbut-3-en-2-one?
The canonical SMILES for (E)-1,1,1-trifluoro-4-hydroxy-4-naphthalen-1-ylbut-3-en-2-one is O=C(/C=C(/O)c1cccc2ccccc12)C(F)(F)F.
What is the InChIKey of (E)-1,1,1-trifluoro-4-hydroxy-4-naphthalen-1-ylbut-3-en-2-one?
The InChIKey is ZRAYSSKWYTWFQJ-XYOKQWHBSA-N. The full InChI is InChI=1S/C14H9F3O2/c15-14(16,17)13(19)8-12(18)11-7-3-5-9-4-1-2-6-10(9)11/h1-8,18H/b12-8+.
What are the key properties of (E)-1,1,1-trifluoro-4-hydroxy-4-naphthalen-1-ylbut-3-en-2-one?
(E)-1,1,1-trifluoro-4-hydroxy-4-naphthalen-1-ylbut-3-en-2-one has a molecular weight of 266.22 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1-trifluoro-4-hydroxy-4-naphthalen-1-ylbut-3-en-2-one is sourced from PubChem (CID 67502188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).