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

C12H10Cl2F8O4 — CID 88617184

IUPAC(Z)-2-chloro-1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one;(Z)-3-chloro-1,1,1-trifluoro-4-methoxybut-3-en-2-one
SMILESCCO/C=C(\Cl)C(=O)C(F)(F)C(F)(F)F.CO/C=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/b4-3-;3-2-
InChIKeyKJBIYDXBKLOQMC-DLEFDPBHSA-N
MW441.10 g/mol
LogP4.71
Rot. Bonds6

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

(Z)-2-chloro-1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one;(Z)-3-chloro-1,1,1-trifluoro-4-methoxybut-3-en-2-one (PubChem CID 88617184) has the molecular formula C12H10Cl2F8O4 and a molecular weight of 441.10 g/mol. Its IUPAC name is (Z)-2-chloro-1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one;(Z)-3-chloro-1,1,1-trifluoro-4-methoxybut-3-en-2-one.

Molecular Properties

Compound Name(Z)-2-chloro-1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one;(Z)-3-chloro-1,1,1-trifluoro-4-methoxybut-3-en-2-one
PubChem CID88617184
Molecular FormulaC12H10Cl2F8O4
Molecular Weight441.10 g/mol
Exact Mass439.98
IUPAC Name(Z)-2-chloro-1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one;(Z)-3-chloro-1,1,1-trifluoro-4-methoxybut-3-en-2-one
SMILESCCO/C=C(\Cl)C(=O)C(F)(F)C(F)(F)F.CO/C=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/b4-3-;3-2-
InChIKeyKJBIYDXBKLOQMC-DLEFDPBHSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-chloro-1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one;(Z)-3-chloro-1,1,1-trifluoro-4-methoxybut-3-en-2-one?
The IUPAC name of (Z)-2-chloro-1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one;(Z)-3-chloro-1,1,1-trifluoro-4-methoxybut-3-en-2-one (CID 88617184) is (Z)-2-chloro-1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one;(Z)-3-chloro-1,1,1-trifluoro-4-methoxybut-3-en-2-one.
What is the SMILES notation for (Z)-2-chloro-1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one;(Z)-3-chloro-1,1,1-trifluoro-4-methoxybut-3-en-2-one?
The canonical SMILES for (Z)-2-chloro-1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one;(Z)-3-chloro-1,1,1-trifluoro-4-methoxybut-3-en-2-one is CCO/C=C(\Cl)C(=O)C(F)(F)C(F)(F)F.CO/C=C(\Cl)C(=O)C(F)(F)F.
What is the InChIKey of (Z)-2-chloro-1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one;(Z)-3-chloro-1,1,1-trifluoro-4-methoxybut-3-en-2-one?
The InChIKey is KJBIYDXBKLOQMC-DLEFDPBHSA-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/b4-3-;3-2-.
What are the key properties of (Z)-2-chloro-1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one;(Z)-3-chloro-1,1,1-trifluoro-4-methoxybut-3-en-2-one?
(Z)-2-chloro-1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one;(Z)-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 (Z)-2-chloro-1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one;(Z)-3-chloro-1,1,1-trifluoro-4-methoxybut-3-en-2-one is sourced from PubChem (CID 88617184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).