(Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-(6-methyl-3-pyridinyl)pent-1-en-3-one

C11H8F5NO2 — CID 162643912

IUPAC(Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-(6-methyl-3-pyridinyl)pent-1-en-3-one
SMILESCc1ccc(/C(O)=C/C(=O)C(F)(F)C(F)(F)F)cn1
InChIInChI=1S/C11H8F5NO2/c1-6-2-3-7(5-17-6)8(18)4-9(19)10(12,13)11(14,15)16/h2-5,18H,1H3/b8-4-
InChIKeyIECDHGTZVJQSQY-YWEYNIOJSA-N
MW281.18 g/mol
LogP3.06
Rot. Bonds3

About (Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-(6-methyl-3-pyridinyl)pent-1-en-3-one

(Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-(6-methyl-3-pyridinyl)pent-1-en-3-one (PubChem CID 162643912) has the molecular formula C11H8F5NO2 and a molecular weight of 281.18 g/mol. Its IUPAC name is (Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-(6-methyl-3-pyridinyl)pent-1-en-3-one.

Molecular Properties

Compound Name(Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-(6-methyl-3-pyridinyl)pent-1-en-3-one
PubChem CID162643912
Molecular FormulaC11H8F5NO2
Molecular Weight281.18 g/mol
Exact Mass281.05
IUPAC Name(Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-(6-methyl-3-pyridinyl)pent-1-en-3-one
SMILESCc1ccc(/C(O)=C/C(=O)C(F)(F)C(F)(F)F)cn1
InChIInChI=1S/C11H8F5NO2/c1-6-2-3-7(5-17-6)8(18)4-9(19)10(12,13)11(14,15)16/h2-5,18H,1H3/b8-4-
InChIKeyIECDHGTZVJQSQY-YWEYNIOJSA-N
XLogP3.06
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.18
LogP ≤ 53.06
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)-4,4,5,5,5-pentafluoro-1-hydroxy-1-(6-methyl-3-pyridinyl)pent-1-en-3-one?
The IUPAC name of (Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-(6-methyl-3-pyridinyl)pent-1-en-3-one (CID 162643912) is (Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-(6-methyl-3-pyridinyl)pent-1-en-3-one.
What is the SMILES notation for (Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-(6-methyl-3-pyridinyl)pent-1-en-3-one?
The canonical SMILES for (Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-(6-methyl-3-pyridinyl)pent-1-en-3-one is Cc1ccc(/C(O)=C/C(=O)C(F)(F)C(F)(F)F)cn1.
What is the InChIKey of (Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-(6-methyl-3-pyridinyl)pent-1-en-3-one?
The InChIKey is IECDHGTZVJQSQY-YWEYNIOJSA-N. The full InChI is InChI=1S/C11H8F5NO2/c1-6-2-3-7(5-17-6)8(18)4-9(19)10(12,13)11(14,15)16/h2-5,18H,1H3/b8-4-.
What are the key properties of (Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-(6-methyl-3-pyridinyl)pent-1-en-3-one?
(Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-(6-methyl-3-pyridinyl)pent-1-en-3-one has a molecular weight of 281.18 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-(6-methyl-3-pyridinyl)pent-1-en-3-one is sourced from PubChem (CID 162643912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).