(Z)-4-hydroxy-4-(2,3,4,5,6-pentafluorophenyl)but-3-en-2-one

C10H5F5O2 — CID 12540839

IUPAC(Z)-4-hydroxy-4-(2,3,4,5,6-pentafluorophenyl)but-3-en-2-one
SMILESCC(=O)/C=C(\O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H5F5O2/c1-3(16)2-4(17)5-6(11)8(13)10(15)9(14)7(5)12/h2,17H,1H3/b4-2-
InChIKeyNESWNJLFLJMLLW-RQOWECAXSA-N
MW252.14 g/mol
LogP2.87
Rot. Bonds2

About (Z)-4-hydroxy-4-(2,3,4,5,6-pentafluorophenyl)but-3-en-2-one

(Z)-4-hydroxy-4-(2,3,4,5,6-pentafluorophenyl)but-3-en-2-one (PubChem CID 12540839) has the molecular formula C10H5F5O2 and a molecular weight of 252.14 g/mol. Its IUPAC name is (Z)-4-hydroxy-4-(2,3,4,5,6-pentafluorophenyl)but-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-hydroxy-4-(2,3,4,5,6-pentafluorophenyl)but-3-en-2-one
PubChem CID12540839
Molecular FormulaC10H5F5O2
Molecular Weight252.14 g/mol
Exact Mass252.02
IUPAC Name(Z)-4-hydroxy-4-(2,3,4,5,6-pentafluorophenyl)but-3-en-2-one
SMILESCC(=O)/C=C(\O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H5F5O2/c1-3(16)2-4(17)5-6(11)8(13)10(15)9(14)7(5)12/h2,17H,1H3/b4-2-
InChIKeyNESWNJLFLJMLLW-RQOWECAXSA-N
XLogP2.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.14
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (Z)-4-hydroxy-4-(2,3,4,5,6-pentafluorophenyl)but-3-en-2-one?
The IUPAC name of (Z)-4-hydroxy-4-(2,3,4,5,6-pentafluorophenyl)but-3-en-2-one (CID 12540839) is (Z)-4-hydroxy-4-(2,3,4,5,6-pentafluorophenyl)but-3-en-2-one.
What is the SMILES notation for (Z)-4-hydroxy-4-(2,3,4,5,6-pentafluorophenyl)but-3-en-2-one?
The canonical SMILES for (Z)-4-hydroxy-4-(2,3,4,5,6-pentafluorophenyl)but-3-en-2-one is CC(=O)/C=C(\O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (Z)-4-hydroxy-4-(2,3,4,5,6-pentafluorophenyl)but-3-en-2-one?
The InChIKey is NESWNJLFLJMLLW-RQOWECAXSA-N. The full InChI is InChI=1S/C10H5F5O2/c1-3(16)2-4(17)5-6(11)8(13)10(15)9(14)7(5)12/h2,17H,1H3/b4-2-.
What are the key properties of (Z)-4-hydroxy-4-(2,3,4,5,6-pentafluorophenyl)but-3-en-2-one?
(Z)-4-hydroxy-4-(2,3,4,5,6-pentafluorophenyl)but-3-en-2-one has a molecular weight of 252.14 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxy-4-(2,3,4,5,6-pentafluorophenyl)but-3-en-2-one is sourced from PubChem (CID 12540839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).