(3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one

C16H8ClF4NO — CID 955225

IUPAC(3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
SMILESO=C1Nc2cc(C(F)(F)F)ccc2/C1=C\c1c(F)cccc1Cl
InChIInChI=1S/C16H8ClF4NO/c17-12-2-1-3-13(18)11(12)7-10-9-5-4-8(16(19,20)21)6-14(9)22-15(10)23/h1-7H,(H,22,23)/b10-7+
InChIKeyVVPDSDFRHBVYJH-JXMROGBWSA-N
MW341.69 g/mol
LogP4.99
Rot. Bonds1

About (3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one

(3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one (PubChem CID 955225) has the molecular formula C16H8ClF4NO and a molecular weight of 341.69 g/mol. Its IUPAC name is (3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
PubChem CID955225
Molecular FormulaC16H8ClF4NO
Molecular Weight341.69 g/mol
Exact Mass341.02
IUPAC Name(3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
SMILESO=C1Nc2cc(C(F)(F)F)ccc2/C1=C\c1c(F)cccc1Cl
InChIInChI=1S/C16H8ClF4NO/c17-12-2-1-3-13(18)11(12)7-10-9-5-4-8(16(19,20)21)6-14(9)22-15(10)23/h1-7H,(H,22,23)/b10-7+
InChIKeyVVPDSDFRHBVYJH-JXMROGBWSA-N
XLogP4.99
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.69
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
The IUPAC name of (3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one (CID 955225) is (3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
The canonical SMILES for (3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one is O=C1Nc2cc(C(F)(F)F)ccc2/C1=C\c1c(F)cccc1Cl.
What is the InChIKey of (3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
The InChIKey is VVPDSDFRHBVYJH-JXMROGBWSA-N. The full InChI is InChI=1S/C16H8ClF4NO/c17-12-2-1-3-13(18)11(12)7-10-9-5-4-8(16(19,20)21)6-14(9)22-15(10)23/h1-7H,(H,22,23)/b10-7+.
What are the key properties of (3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
(3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one has a molecular weight of 341.69 g/mol, XLogP of 4.99, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one is sourced from PubChem (CID 955225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).