(2E)-2-[fluoro(phenyl)methylidene]-3-hydroxy-5-(trifluoromethyl)-3H-inden-1-one

C17H10F4O2 — CID 175356812

IUPAC(2E)-2-[fluoro(phenyl)methylidene]-3-hydroxy-5-(trifluoromethyl)-3H-inden-1-one
SMILESO=C1/C(=C(/F)c2ccccc2)C(O)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C17H10F4O2/c18-14(9-4-2-1-3-5-9)13-15(22)11-7-6-10(17(19,20)21)8-12(11)16(13)23/h1-8,16,23H/b14-13-
InChIKeyUFRNXXZNTBCHLT-YPKPFQOOSA-N
MW322.26 g/mol
LogP4.32
Rot. Bonds1

About (2E)-2-[fluoro(phenyl)methylidene]-3-hydroxy-5-(trifluoromethyl)-3H-inden-1-one

(2E)-2-[fluoro(phenyl)methylidene]-3-hydroxy-5-(trifluoromethyl)-3H-inden-1-one (PubChem CID 175356812) has the molecular formula C17H10F4O2 and a molecular weight of 322.26 g/mol. Its IUPAC name is (2E)-2-[fluoro(phenyl)methylidene]-3-hydroxy-5-(trifluoromethyl)-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-2-[fluoro(phenyl)methylidene]-3-hydroxy-5-(trifluoromethyl)-3H-inden-1-one
PubChem CID175356812
Molecular FormulaC17H10F4O2
Molecular Weight322.26 g/mol
Exact Mass322.06
IUPAC Name(2E)-2-[fluoro(phenyl)methylidene]-3-hydroxy-5-(trifluoromethyl)-3H-inden-1-one
SMILESO=C1/C(=C(/F)c2ccccc2)C(O)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C17H10F4O2/c18-14(9-4-2-1-3-5-9)13-15(22)11-7-6-10(17(19,20)21)8-12(11)16(13)23/h1-8,16,23H/b14-13-
InChIKeyUFRNXXZNTBCHLT-YPKPFQOOSA-N
XLogP4.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.26
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[fluoro(phenyl)methylidene]-3-hydroxy-5-(trifluoromethyl)-3H-inden-1-one?
The IUPAC name of (2E)-2-[fluoro(phenyl)methylidene]-3-hydroxy-5-(trifluoromethyl)-3H-inden-1-one (CID 175356812) is (2E)-2-[fluoro(phenyl)methylidene]-3-hydroxy-5-(trifluoromethyl)-3H-inden-1-one.
What is the SMILES notation for (2E)-2-[fluoro(phenyl)methylidene]-3-hydroxy-5-(trifluoromethyl)-3H-inden-1-one?
The canonical SMILES for (2E)-2-[fluoro(phenyl)methylidene]-3-hydroxy-5-(trifluoromethyl)-3H-inden-1-one is O=C1/C(=C(/F)c2ccccc2)C(O)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of (2E)-2-[fluoro(phenyl)methylidene]-3-hydroxy-5-(trifluoromethyl)-3H-inden-1-one?
The InChIKey is UFRNXXZNTBCHLT-YPKPFQOOSA-N. The full InChI is InChI=1S/C17H10F4O2/c18-14(9-4-2-1-3-5-9)13-15(22)11-7-6-10(17(19,20)21)8-12(11)16(13)23/h1-8,16,23H/b14-13-.
What are the key properties of (2E)-2-[fluoro(phenyl)methylidene]-3-hydroxy-5-(trifluoromethyl)-3H-inden-1-one?
(2E)-2-[fluoro(phenyl)methylidene]-3-hydroxy-5-(trifluoromethyl)-3H-inden-1-one has a molecular weight of 322.26 g/mol, XLogP of 4.32, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[fluoro(phenyl)methylidene]-3-hydroxy-5-(trifluoromethyl)-3H-inden-1-one is sourced from PubChem (CID 175356812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).