(Z)-1-(1-benzofuran-2-yl)-4,4,5,5,5-pentafluoro-1-hydroxypent-1-en-3-one

C13H7F5O3 — CID 162648536

IUPAC(Z)-1-(1-benzofuran-2-yl)-4,4,5,5,5-pentafluoro-1-hydroxypent-1-en-3-one
SMILESO=C(/C=C(\O)c1cc2ccccc2o1)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H7F5O3/c14-12(15,13(16,17)18)11(20)6-8(19)10-5-7-3-1-2-4-9(7)21-10/h1-6,19H/b8-6-
InChIKeyRNJXIODIJUNPPS-VURMDHGXSA-N
MW306.19 g/mol
LogP4.10
Rot. Bonds3

About (Z)-1-(1-benzofuran-2-yl)-4,4,5,5,5-pentafluoro-1-hydroxypent-1-en-3-one

(Z)-1-(1-benzofuran-2-yl)-4,4,5,5,5-pentafluoro-1-hydroxypent-1-en-3-one (PubChem CID 162648536) has the molecular formula C13H7F5O3 and a molecular weight of 306.19 g/mol. Its IUPAC name is (Z)-1-(1-benzofuran-2-yl)-4,4,5,5,5-pentafluoro-1-hydroxypent-1-en-3-one.

Molecular Properties

Compound Name(Z)-1-(1-benzofuran-2-yl)-4,4,5,5,5-pentafluoro-1-hydroxypent-1-en-3-one
PubChem CID162648536
Molecular FormulaC13H7F5O3
Molecular Weight306.19 g/mol
Exact Mass306.03
IUPAC Name(Z)-1-(1-benzofuran-2-yl)-4,4,5,5,5-pentafluoro-1-hydroxypent-1-en-3-one
SMILESO=C(/C=C(\O)c1cc2ccccc2o1)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H7F5O3/c14-12(15,13(16,17)18)11(20)6-8(19)10-5-7-3-1-2-4-9(7)21-10/h1-6,19H/b8-6-
InChIKeyRNJXIODIJUNPPS-VURMDHGXSA-N
XLogP4.10
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-(1-benzofuran-2-yl)-4,4,5,5,5-pentafluoro-1-hydroxypent-1-en-3-one?
The IUPAC name of (Z)-1-(1-benzofuran-2-yl)-4,4,5,5,5-pentafluoro-1-hydroxypent-1-en-3-one (CID 162648536) is (Z)-1-(1-benzofuran-2-yl)-4,4,5,5,5-pentafluoro-1-hydroxypent-1-en-3-one.
What is the SMILES notation for (Z)-1-(1-benzofuran-2-yl)-4,4,5,5,5-pentafluoro-1-hydroxypent-1-en-3-one?
The canonical SMILES for (Z)-1-(1-benzofuran-2-yl)-4,4,5,5,5-pentafluoro-1-hydroxypent-1-en-3-one is O=C(/C=C(\O)c1cc2ccccc2o1)C(F)(F)C(F)(F)F.
What is the InChIKey of (Z)-1-(1-benzofuran-2-yl)-4,4,5,5,5-pentafluoro-1-hydroxypent-1-en-3-one?
The InChIKey is RNJXIODIJUNPPS-VURMDHGXSA-N. The full InChI is InChI=1S/C13H7F5O3/c14-12(15,13(16,17)18)11(20)6-8(19)10-5-7-3-1-2-4-9(7)21-10/h1-6,19H/b8-6-.
What are the key properties of (Z)-1-(1-benzofuran-2-yl)-4,4,5,5,5-pentafluoro-1-hydroxypent-1-en-3-one?
(Z)-1-(1-benzofuran-2-yl)-4,4,5,5,5-pentafluoro-1-hydroxypent-1-en-3-one has a molecular weight of 306.19 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(1-benzofuran-2-yl)-4,4,5,5,5-pentafluoro-1-hydroxypent-1-en-3-one is sourced from PubChem (CID 162648536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).