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

C10H4ClF4O2- — CID 28603260

IUPAC(Z)-1-(3-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-1-olate
SMILESO=C(/C=C(\[O-])c1ccc(F)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C10H5ClF4O2/c11-6-3-5(1-2-7(6)12)8(16)4-9(17)10(13,14)15/h1-4,16H/p-1/b8-4-
InChIKeyNGOMJQNOVDDFEI-YWEYNIOJSA-M
MW267.59 g/mol
LogP2.31
Rot. Bonds2

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

(Z)-1-(3-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-1-olate (PubChem CID 28603260) has the molecular formula C10H4ClF4O2- and a molecular weight of 267.59 g/mol. Its IUPAC name is (Z)-1-(3-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-1-olate.

Molecular Properties

Compound Name(Z)-1-(3-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-1-olate
PubChem CID28603260
Molecular FormulaC10H4ClF4O2-
Molecular Weight267.59 g/mol
Exact Mass266.98
IUPAC Name(Z)-1-(3-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-1-olate
SMILESO=C(/C=C(\[O-])c1ccc(F)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C10H5ClF4O2/c11-6-3-5(1-2-7(6)12)8(16)4-9(17)10(13,14)15/h1-4,16H/p-1/b8-4-
InChIKeyNGOMJQNOVDDFEI-YWEYNIOJSA-M
XLogP2.31
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.59
LogP ≤ 52.31
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-(3-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-1-olate?
The IUPAC name of (Z)-1-(3-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-1-olate (CID 28603260) is (Z)-1-(3-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-1-olate.
What is the SMILES notation for (Z)-1-(3-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-1-olate?
The canonical SMILES for (Z)-1-(3-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-1-olate is O=C(/C=C(\[O-])c1ccc(F)c(Cl)c1)C(F)(F)F.
What is the InChIKey of (Z)-1-(3-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-1-olate?
The InChIKey is NGOMJQNOVDDFEI-YWEYNIOJSA-M. The full InChI is InChI=1S/C10H5ClF4O2/c11-6-3-5(1-2-7(6)12)8(16)4-9(17)10(13,14)15/h1-4,16H/p-1/b8-4-.
What are the key properties of (Z)-1-(3-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-1-olate?
(Z)-1-(3-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-1-olate has a molecular weight of 267.59 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(3-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-1-olate is sourced from PubChem (CID 28603260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).