2-[(2,3,4,5,6-pentafluorophenyl)methylidene]-3H-inden-1-one

C16H7F5O — CID 5001252

IUPAC2-[(2,3,4,5,6-pentafluorophenyl)methylidene]-3H-inden-1-one
SMILESO=C1C(=Cc2c(F)c(F)c(F)c(F)c2F)Cc2ccccc21
InChIInChI=1S/C16H7F5O/c17-11-10(12(18)14(20)15(21)13(11)19)6-8-5-7-3-1-2-4-9(7)16(8)22/h1-4,6H,5H2
InChIKeyONWWLRMPGIEKAM-UHFFFAOYSA-N
MW310.22 g/mol
LogP4.20
Rot. Bonds1

About 2-[(2,3,4,5,6-pentafluorophenyl)methylidene]-3H-inden-1-one

2-[(2,3,4,5,6-pentafluorophenyl)methylidene]-3H-inden-1-one (PubChem CID 5001252) has the molecular formula C16H7F5O and a molecular weight of 310.22 g/mol. Its IUPAC name is 2-[(2,3,4,5,6-pentafluorophenyl)methylidene]-3H-inden-1-one.

Molecular Properties

Compound Name2-[(2,3,4,5,6-pentafluorophenyl)methylidene]-3H-inden-1-one
PubChem CID5001252
Molecular FormulaC16H7F5O
Molecular Weight310.22 g/mol
Exact Mass310.04
IUPAC Name2-[(2,3,4,5,6-pentafluorophenyl)methylidene]-3H-inden-1-one
SMILESO=C1C(=Cc2c(F)c(F)c(F)c(F)c2F)Cc2ccccc21
InChIInChI=1S/C16H7F5O/c17-11-10(12(18)14(20)15(21)13(11)19)6-8-5-7-3-1-2-4-9(7)16(8)22/h1-4,6H,5H2
InChIKeyONWWLRMPGIEKAM-UHFFFAOYSA-N
XLogP4.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,3,4,5,6-pentafluorophenyl)methylidene]-3H-inden-1-one?
The IUPAC name of 2-[(2,3,4,5,6-pentafluorophenyl)methylidene]-3H-inden-1-one (CID 5001252) is 2-[(2,3,4,5,6-pentafluorophenyl)methylidene]-3H-inden-1-one.
What is the SMILES notation for 2-[(2,3,4,5,6-pentafluorophenyl)methylidene]-3H-inden-1-one?
The canonical SMILES for 2-[(2,3,4,5,6-pentafluorophenyl)methylidene]-3H-inden-1-one is O=C1C(=Cc2c(F)c(F)c(F)c(F)c2F)Cc2ccccc21.
What is the InChIKey of 2-[(2,3,4,5,6-pentafluorophenyl)methylidene]-3H-inden-1-one?
The InChIKey is ONWWLRMPGIEKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7F5O/c17-11-10(12(18)14(20)15(21)13(11)19)6-8-5-7-3-1-2-4-9(7)16(8)22/h1-4,6H,5H2.
What are the key properties of 2-[(2,3,4,5,6-pentafluorophenyl)methylidene]-3H-inden-1-one?
2-[(2,3,4,5,6-pentafluorophenyl)methylidene]-3H-inden-1-one has a molecular weight of 310.22 g/mol, XLogP of 4.20, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3,4,5,6-pentafluorophenyl)methylidene]-3H-inden-1-one is sourced from PubChem (CID 5001252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).