sodium (E)-3-oxo-3-[2-(trifluoromethyl)phenyl]prop-1-en-1-olate

C10H6F3NaO2 — CID 63709707

IUPACsodium (E)-3-oxo-3-[2-(trifluoromethyl)phenyl]prop-1-en-1-olate
SMILESO=C(/C=C/[O-])c1ccccc1C(F)(F)F.[Na+]
InChIInChI=1S/C10H7F3O2.Na/c11-10(12,13)8-4-2-1-3-7(8)9(15)5-6-14;/h1-6,14H;/q;+1/p-1/b6-5+;
InChIKeyAOWVFWIWDQFKNM-IPZCTEOASA-M
MW238.14 g/mol
LogP-1.23
Rot. Bonds2

About sodium (E)-3-oxo-3-[2-(trifluoromethyl)phenyl]prop-1-en-1-olate

sodium (E)-3-oxo-3-[2-(trifluoromethyl)phenyl]prop-1-en-1-olate (PubChem CID 63709707) has the molecular formula C10H6F3NaO2 and a molecular weight of 238.14 g/mol. Its IUPAC name is sodium (E)-3-oxo-3-[2-(trifluoromethyl)phenyl]prop-1-en-1-olate.

Molecular Properties

Compound Namesodium (E)-3-oxo-3-[2-(trifluoromethyl)phenyl]prop-1-en-1-olate
PubChem CID63709707
Molecular FormulaC10H6F3NaO2
Molecular Weight238.14 g/mol
Exact Mass238.02
IUPAC Namesodium (E)-3-oxo-3-[2-(trifluoromethyl)phenyl]prop-1-en-1-olate
SMILESO=C(/C=C/[O-])c1ccccc1C(F)(F)F.[Na+]
InChIInChI=1S/C10H7F3O2.Na/c11-10(12,13)8-4-2-1-3-7(8)9(15)5-6-14;/h1-6,14H;/q;+1/p-1/b6-5+;
InChIKeyAOWVFWIWDQFKNM-IPZCTEOASA-M
XLogP-1.23
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.14
LogP ≤ 5-1.23
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

4-oxo-4-[2-(trifluoromethyl)phenyl]but-2-enal
CID 154247101
1-cyclopropyl-4-[2-(trifluoromethyl)phenyl]but-2-ene-1,4-dione
CID 150576396
(E)-3-(4-aminophenyl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 116605786
(E)-N-hydroxy-3-[4-[(E)-3-oxo-3-[2-(trifluoromethyl)phenyl]prop-1-enyl]phenyl]prop-2-enamide
CID 11674929
potassium 2-(trifluoromethyl)benzoate
CID 162538888
(E)-3-(3-nitrophenyl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 8853878
(E)-1-(2-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 9447942
1,2-dicyclopropyl-4-[2-(trifluoromethyl)phenyl]but-2-ene-1,4-dione
CID 71426217
1-[2-methyl-3-(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one
CID 162367173
3-(2-methoxy-3-pyridinyl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 118562115
(E)-3-(4-methylcyclohexa-1,5-dien-1-yl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 163447349
3-(4-chloro-1-methylpyrazol-3-yl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 2780969

Frequently Asked Questions

What is the IUPAC name of sodium (E)-3-oxo-3-[2-(trifluoromethyl)phenyl]prop-1-en-1-olate?
The IUPAC name of sodium (E)-3-oxo-3-[2-(trifluoromethyl)phenyl]prop-1-en-1-olate (CID 63709707) is sodium (E)-3-oxo-3-[2-(trifluoromethyl)phenyl]prop-1-en-1-olate.
What is the SMILES notation for sodium (E)-3-oxo-3-[2-(trifluoromethyl)phenyl]prop-1-en-1-olate?
The canonical SMILES for sodium (E)-3-oxo-3-[2-(trifluoromethyl)phenyl]prop-1-en-1-olate is O=C(/C=C/[O-])c1ccccc1C(F)(F)F.[Na+].
What is the InChIKey of sodium (E)-3-oxo-3-[2-(trifluoromethyl)phenyl]prop-1-en-1-olate?
The InChIKey is AOWVFWIWDQFKNM-IPZCTEOASA-M. The full InChI is InChI=1S/C10H7F3O2.Na/c11-10(12,13)8-4-2-1-3-7(8)9(15)5-6-14;/h1-6,14H;/q;+1/p-1/b6-5+;.
What are the key properties of sodium (E)-3-oxo-3-[2-(trifluoromethyl)phenyl]prop-1-en-1-olate?
sodium (E)-3-oxo-3-[2-(trifluoromethyl)phenyl]prop-1-en-1-olate has a molecular weight of 238.14 g/mol, XLogP of -1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-3-oxo-3-[2-(trifluoromethyl)phenyl]prop-1-en-1-olate is sourced from PubChem (CID 63709707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).