(Z)-1-(4-chlorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-1-olate

C10H5ClF3O2- — CID 6235515

IUPAC(Z)-1-(4-chlorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-1-olate
SMILESO=C(/C=C(\[O-])c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C10H6ClF3O2/c11-7-3-1-6(2-4-7)8(15)5-9(16)10(12,13)14/h1-5,15H/p-1/b8-5-
InChIKeyRESLPNKXHQNERF-YVMONPNESA-M
MW249.60 g/mol
LogP2.17
Rot. Bonds2

About (Z)-1-(4-chlorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-1-olate

(Z)-1-(4-chlorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-1-olate (PubChem CID 6235515) has the molecular formula C10H5ClF3O2- and a molecular weight of 249.60 g/mol. Its IUPAC name is (Z)-1-(4-chlorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-1-olate.

Molecular Properties

Compound Name(Z)-1-(4-chlorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-1-olate
PubChem CID6235515
Molecular FormulaC10H5ClF3O2-
Molecular Weight249.60 g/mol
Exact Mass248.99
IUPAC Name(Z)-1-(4-chlorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-1-olate
SMILESO=C(/C=C(\[O-])c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C10H6ClF3O2/c11-7-3-1-6(2-4-7)8(15)5-9(16)10(12,13)14/h1-5,15H/p-1/b8-5-
InChIKeyRESLPNKXHQNERF-YVMONPNESA-M
XLogP2.17
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.60
LogP ≤ 52.17
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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Frequently Asked Questions

What is the IUPAC name of (Z)-1-(4-chlorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-1-olate?
The IUPAC name of (Z)-1-(4-chlorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-1-olate (CID 6235515) is (Z)-1-(4-chlorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-1-olate.
What is the SMILES notation for (Z)-1-(4-chlorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-1-olate?
The canonical SMILES for (Z)-1-(4-chlorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-1-olate is O=C(/C=C(\[O-])c1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of (Z)-1-(4-chlorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-1-olate?
The InChIKey is RESLPNKXHQNERF-YVMONPNESA-M. The full InChI is InChI=1S/C10H6ClF3O2/c11-7-3-1-6(2-4-7)8(15)5-9(16)10(12,13)14/h1-5,15H/p-1/b8-5-.
What are the key properties of (Z)-1-(4-chlorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-1-olate?
(Z)-1-(4-chlorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-1-olate has a molecular weight of 249.60 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-chlorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-1-olate is sourced from PubChem (CID 6235515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).