2-chloro-1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one;3-chloro-1,1,1-trifluoro-4-methoxybut-3-en-2-one

C12H10Cl2F8O4 — CID 159149214

IUPAC2-chloro-1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one;3-chloro-1,1,1-trifluoro-4-methoxybut-3-en-2-one
SMILESCCOC=C(Cl)C(=O)C(F)(F)C(F)(F)F.COC=C(Cl)C(=O)C(F)(F)F
InChIInChI=1S/C7H6ClF5O2.C5H4ClF3O2/c1-2-15-3-4(8)5(14)6(9,10)7(11,12)13;1-11-2-3(6)4(10)5(7,8)9/h3H,2H2,1H3;2H,1H3
InChIKeyKJBIYDXBKLOQMC-UHFFFAOYSA-N
MW441.10 g/mol
LogP4.71
Rot. Bonds6

About 2-chloro-1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one;3-chloro-1,1,1-trifluoro-4-methoxybut-3-en-2-one

2-chloro-1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one;3-chloro-1,1,1-trifluoro-4-methoxybut-3-en-2-one (PubChem CID 159149214) has the molecular formula C12H10Cl2F8O4 and a molecular weight of 441.10 g/mol. Its IUPAC name is 2-chloro-1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one;3-chloro-1,1,1-trifluoro-4-methoxybut-3-en-2-one.

Molecular Properties

Compound Name2-chloro-1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one;3-chloro-1,1,1-trifluoro-4-methoxybut-3-en-2-one
PubChem CID159149214
Molecular FormulaC12H10Cl2F8O4
Molecular Weight441.10 g/mol
Exact Mass439.98
IUPAC Name2-chloro-1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one;3-chloro-1,1,1-trifluoro-4-methoxybut-3-en-2-one
SMILESCCOC=C(Cl)C(=O)C(F)(F)C(F)(F)F.COC=C(Cl)C(=O)C(F)(F)F
InChIInChI=1S/C7H6ClF5O2.C5H4ClF3O2/c1-2-15-3-4(8)5(14)6(9,10)7(11,12)13;1-11-2-3(6)4(10)5(7,8)9/h3H,2H2,1H3;2H,1H3
InChIKeyKJBIYDXBKLOQMC-UHFFFAOYSA-N
XLogP4.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.10
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze 2-chloro-1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one;3-chloro-1,1,1-trifluoro-4-methoxybut-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one;3-chloro-1,1,1-trifluoro-4-methoxybut-3-en-2-one?
The IUPAC name of 2-chloro-1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one;3-chloro-1,1,1-trifluoro-4-methoxybut-3-en-2-one (CID 159149214) is 2-chloro-1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one;3-chloro-1,1,1-trifluoro-4-methoxybut-3-en-2-one.
What is the SMILES notation for 2-chloro-1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one;3-chloro-1,1,1-trifluoro-4-methoxybut-3-en-2-one?
The canonical SMILES for 2-chloro-1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one;3-chloro-1,1,1-trifluoro-4-methoxybut-3-en-2-one is CCOC=C(Cl)C(=O)C(F)(F)C(F)(F)F.COC=C(Cl)C(=O)C(F)(F)F.
What is the InChIKey of 2-chloro-1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one;3-chloro-1,1,1-trifluoro-4-methoxybut-3-en-2-one?
The InChIKey is KJBIYDXBKLOQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClF5O2.C5H4ClF3O2/c1-2-15-3-4(8)5(14)6(9,10)7(11,12)13;1-11-2-3(6)4(10)5(7,8)9/h3H,2H2,1H3;2H,1H3.
What are the key properties of 2-chloro-1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one;3-chloro-1,1,1-trifluoro-4-methoxybut-3-en-2-one?
2-chloro-1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one;3-chloro-1,1,1-trifluoro-4-methoxybut-3-en-2-one has a molecular weight of 441.10 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one;3-chloro-1,1,1-trifluoro-4-methoxybut-3-en-2-one is sourced from PubChem (CID 159149214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).