(Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-olate

C10H6F3O2- — CID 14818454

IUPAC(Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-olate
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/p-1/b8-6-
InChIKeyVVRLQETZGSWUNO-VURMDHGXSA-M
MW215.15 g/mol
LogP1.52
Rot. Bonds2

About (Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-olate

(Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-olate (PubChem CID 14818454) has the molecular formula C10H6F3O2- and a molecular weight of 215.15 g/mol. Its IUPAC name is (Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-olate.

Molecular Properties

Compound Name(Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-olate
PubChem CID14818454
Molecular FormulaC10H6F3O2-
Molecular Weight215.15 g/mol
Exact Mass215.03
IUPAC Name(Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-olate
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/p-1/b8-6-
InChIKeyVVRLQETZGSWUNO-VURMDHGXSA-M
XLogP1.52
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.15
LogP ≤ 51.52
H-Bond Donors ≤ 50
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

(Z)-4-(3,4-difluorophenyl)-4-hydroxy-2-oxobut-3-enoic acid
CID 10680827
4,4,5,5-Tetrafluoro-3-hydroxy-1-phenyl-2-penten-1-one
CID 5655257
(Z)-4-(2,4-difluorophenyl)-2-hydroxy-4-oxo-but-2-enoic acid
CID 56589584
2,2,2-Trifluoro-1-phenylethane-1,1-diol
CID 14924416
(Z)-4-(2,6-difluorophenyl)-2-hydroxy-4-oxo-but-2-enoic acid
CID 56663321
(Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one
CID 5366057
Methanesulfonic acid, trifluoro-, 1-phenylethenyl ester
CID 11196068
(Z)-1-hydroxy-4-methyl-1-phenylpent-1-en-3-one
CID 5369836
Cambridge id 5557383
CID 871908
(2Z,4Z)-1,6-bis(4-fluorophenyl)-3,4-dihydroxyhexa-2,4-diene-1,6-dione
CID 5470986
sodium (Z)-1-(3,4-difluorophenyl)-4,4,5,5,6,6,6-heptafluoro-3-oxohex-1-en-1-olate
CID 23708701
sodium (Z)-4,4,5,5,6,6,6-heptafluoro-3-oxo-1-[3-(trifluoromethyl)phenyl]hex-1-en-1-olate
CID 23708704

Frequently Asked Questions

What is the IUPAC name of (Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-olate?
The IUPAC name of (Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-olate (CID 14818454) is (Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-olate.
What is the SMILES notation for (Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-olate?
The canonical SMILES for (Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-olate is O=C(/C=C(\[O-])c1ccccc1)C(F)(F)F.
What is the InChIKey of (Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-olate?
The InChIKey is VVRLQETZGSWUNO-VURMDHGXSA-M. 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/p-1/b8-6-.
What are the key properties of (Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-olate?
(Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-olate has a molecular weight of 215.15 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-olate is sourced from PubChem (CID 14818454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).