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

C10H5F5O — CID 10421596

IUPAC(E)-4-(2,3,4,5,6-pentafluorophenyl)but-3-en-2-one
SMILESCC(=O)/C=C/c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H5F5O/c1-4(16)2-3-5-6(11)8(13)10(15)9(14)7(5)12/h2-3H,1H3/b3-2+
InChIKeyLJTUGPUDRVTUAB-NSCUHMNNSA-N
MW236.14 g/mol
LogP2.98
Rot. Bonds2

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

(E)-4-(2,3,4,5,6-pentafluorophenyl)but-3-en-2-one (PubChem CID 10421596) has the molecular formula C10H5F5O and a molecular weight of 236.14 g/mol. Its IUPAC name is (E)-4-(2,3,4,5,6-pentafluorophenyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(2,3,4,5,6-pentafluorophenyl)but-3-en-2-one
PubChem CID10421596
Molecular FormulaC10H5F5O
Molecular Weight236.14 g/mol
Exact Mass236.03
IUPAC Name(E)-4-(2,3,4,5,6-pentafluorophenyl)but-3-en-2-one
SMILESCC(=O)/C=C/c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H5F5O/c1-4(16)2-3-5-6(11)8(13)10(15)9(14)7(5)12/h2-3H,1H3/b3-2+
InChIKeyLJTUGPUDRVTUAB-NSCUHMNNSA-N
XLogP2.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.14
LogP ≤ 52.98
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 (E)-4-(2,3,4,5,6-pentafluorophenyl)but-3-en-2-one?
The IUPAC name of (E)-4-(2,3,4,5,6-pentafluorophenyl)but-3-en-2-one (CID 10421596) is (E)-4-(2,3,4,5,6-pentafluorophenyl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(2,3,4,5,6-pentafluorophenyl)but-3-en-2-one?
The canonical SMILES for (E)-4-(2,3,4,5,6-pentafluorophenyl)but-3-en-2-one is CC(=O)/C=C/c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (E)-4-(2,3,4,5,6-pentafluorophenyl)but-3-en-2-one?
The InChIKey is LJTUGPUDRVTUAB-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H5F5O/c1-4(16)2-3-5-6(11)8(13)10(15)9(14)7(5)12/h2-3H,1H3/b3-2+.
What are the key properties of (E)-4-(2,3,4,5,6-pentafluorophenyl)but-3-en-2-one?
(E)-4-(2,3,4,5,6-pentafluorophenyl)but-3-en-2-one has a molecular weight of 236.14 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,3,4,5,6-pentafluorophenyl)but-3-en-2-one is sourced from PubChem (CID 10421596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).