(Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-(1H-pyrrol-2-yl)pent-1-en-3-one

C9H6F5NO2 — CID 162656572

IUPAC(Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-(1H-pyrrol-2-yl)pent-1-en-3-one
SMILESO=C(/C=C(\O)c1ccc[nH]1)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H6F5NO2/c10-8(11,9(12,13)14)7(17)4-6(16)5-2-1-3-15-5/h1-4,15-16H/b6-4-
InChIKeyFHSUNWHBLMUKMP-XQRVVYSFSA-N
MW255.14 g/mol
LogP2.68
Rot. Bonds3

About (Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-(1H-pyrrol-2-yl)pent-1-en-3-one

(Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-(1H-pyrrol-2-yl)pent-1-en-3-one (PubChem CID 162656572) has the molecular formula C9H6F5NO2 and a molecular weight of 255.14 g/mol. Its IUPAC name is (Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-(1H-pyrrol-2-yl)pent-1-en-3-one.

Molecular Properties

Compound Name(Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-(1H-pyrrol-2-yl)pent-1-en-3-one
PubChem CID162656572
Molecular FormulaC9H6F5NO2
Molecular Weight255.14 g/mol
Exact Mass255.03
IUPAC Name(Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-(1H-pyrrol-2-yl)pent-1-en-3-one
SMILESO=C(/C=C(\O)c1ccc[nH]1)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H6F5NO2/c10-8(11,9(12,13)14)7(17)4-6(16)5-2-1-3-15-5/h1-4,15-16H/b6-4-
InChIKeyFHSUNWHBLMUKMP-XQRVVYSFSA-N
XLogP2.68
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.14
LogP ≤ 52.68
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-(1H-pyrrol-2-yl)pent-1-en-3-one?
The IUPAC name of (Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-(1H-pyrrol-2-yl)pent-1-en-3-one (CID 162656572) is (Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-(1H-pyrrol-2-yl)pent-1-en-3-one.
What is the SMILES notation for (Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-(1H-pyrrol-2-yl)pent-1-en-3-one?
The canonical SMILES for (Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-(1H-pyrrol-2-yl)pent-1-en-3-one is O=C(/C=C(\O)c1ccc[nH]1)C(F)(F)C(F)(F)F.
What is the InChIKey of (Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-(1H-pyrrol-2-yl)pent-1-en-3-one?
The InChIKey is FHSUNWHBLMUKMP-XQRVVYSFSA-N. The full InChI is InChI=1S/C9H6F5NO2/c10-8(11,9(12,13)14)7(17)4-6(16)5-2-1-3-15-5/h1-4,15-16H/b6-4-.
What are the key properties of (Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-(1H-pyrrol-2-yl)pent-1-en-3-one?
(Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-(1H-pyrrol-2-yl)pent-1-en-3-one has a molecular weight of 255.14 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-(1H-pyrrol-2-yl)pent-1-en-3-one is sourced from PubChem (CID 162656572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).