(Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one

C10H7F3O2 — CID 5366057

IUPAC(Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one
SMILESO=C(/C=C(\O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C10H7F3O2/c11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7/h1-6,14H/b8-6-
InChIKeyVVRLQETZGSWUNO-VURMDHGXSA-N
MW216.16 g/mol
LogP2.72
Rot. Bonds2

About (Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one

(Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one (PubChem CID 5366057) has the molecular formula C10H7F3O2 and a molecular weight of 216.16 g/mol. Its IUPAC name is (Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one.

Molecular Properties

Compound Name(Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one
PubChem CID5366057
Molecular FormulaC10H7F3O2
Molecular Weight216.16 g/mol
Exact Mass216.04
IUPAC Name(Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one
SMILESO=C(/C=C(\O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C10H7F3O2/c11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7/h1-6,14H/b8-6-
InChIKeyVVRLQETZGSWUNO-VURMDHGXSA-N
XLogP2.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.16
LogP ≤ 52.72
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'}

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Related Compounds

iron;tris((Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one)
CID 50930578
(Z)-1,1,1-trifluoro-4-hydroxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one
CID 26596819
1,1,1-trifluoro-4-hydroxy-4-pyridin-3-ylbut-3-en-2-one
CID 781038
(Z)-4-amino-1,1,1-trifluoro-4-phenylbut-3-en-2-one
CID 5372882
(Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-olate
CID 14818454
1,1,1-trifluoro-4-hydroxy-4-[4-(4-methylphenyl)phenyl]but-3-en-2-one
CID 67503108
platinum(2+);bis((Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-ene-1-thiolate)
CID 5376687
(Z)-1,1,1-trifluoro-4-hydroxy-4-(3-nitrophenyl)but-3-en-2-one
CID 5347929
(Z)-4-(4-ethoxyphenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
CID 40572669
(Z)-1,1,1-trifluoro-4-hydroxy-4-pyridin-2-ylbut-3-en-2-one
CID 6917131
(E)-1,1,1-trifluoro-4-hydroxy-4-naphthalen-1-ylbut-3-en-2-one
CID 67502188
(Z)-4-(3,4-dichlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
CID 7147483

Frequently Asked Questions

What is the IUPAC name of (Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one?
The IUPAC name of (Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one (CID 5366057) is (Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one.
What is the SMILES notation for (Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one?
The canonical SMILES for (Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one is O=C(/C=C(\O)c1ccccc1)C(F)(F)F.
What is the InChIKey of (Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one?
The InChIKey is VVRLQETZGSWUNO-VURMDHGXSA-N. The full InChI is InChI=1S/C10H7F3O2/c11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7/h1-6,14H/b8-6-.
What are the key properties of (Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one?
(Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one has a molecular weight of 216.16 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one is sourced from PubChem (CID 5366057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).