(3Z)-1-chloro-3-(ethoxymethylidene)-1,1,5,5,5-pentafluoropentane-2,4-dione

C8H6ClF5O3 — CID 137454226

IUPAC(3Z)-1-chloro-3-(ethoxymethylidene)-1,1,5,5,5-pentafluoropentane-2,4-dione
SMILESCCO/C=C(/C(=O)C(F)(F)F)C(=O)C(F)(F)Cl
InChIInChI=1S/C8H6ClF5O3/c1-2-17-3-4(5(15)7(9,10)11)6(16)8(12,13)14/h3H,2H2,1H3/b4-3+
InChIKeyHZQYIPCQYCENQV-ONEGZZNKSA-N
MW280.58 g/mol
LogP2.44
Rot. Bonds5

About (3Z)-1-chloro-3-(ethoxymethylidene)-1,1,5,5,5-pentafluoropentane-2,4-dione

(3Z)-1-chloro-3-(ethoxymethylidene)-1,1,5,5,5-pentafluoropentane-2,4-dione (PubChem CID 137454226) has the molecular formula C8H6ClF5O3 and a molecular weight of 280.58 g/mol. Its IUPAC name is (3Z)-1-chloro-3-(ethoxymethylidene)-1,1,5,5,5-pentafluoropentane-2,4-dione.

Molecular Properties

Compound Name(3Z)-1-chloro-3-(ethoxymethylidene)-1,1,5,5,5-pentafluoropentane-2,4-dione
PubChem CID137454226
Molecular FormulaC8H6ClF5O3
Molecular Weight280.58 g/mol
Exact Mass279.99
IUPAC Name(3Z)-1-chloro-3-(ethoxymethylidene)-1,1,5,5,5-pentafluoropentane-2,4-dione
SMILESCCO/C=C(/C(=O)C(F)(F)F)C(=O)C(F)(F)Cl
InChIInChI=1S/C8H6ClF5O3/c1-2-17-3-4(5(15)7(9,10)11)6(16)8(12,13)14/h3H,2H2,1H3/b4-3+
InChIKeyHZQYIPCQYCENQV-ONEGZZNKSA-N
XLogP2.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.58
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-1-chloro-3-(ethoxymethylidene)-1,1,5,5,5-pentafluoropentane-2,4-dione?
The IUPAC name of (3Z)-1-chloro-3-(ethoxymethylidene)-1,1,5,5,5-pentafluoropentane-2,4-dione (CID 137454226) is (3Z)-1-chloro-3-(ethoxymethylidene)-1,1,5,5,5-pentafluoropentane-2,4-dione.
What is the SMILES notation for (3Z)-1-chloro-3-(ethoxymethylidene)-1,1,5,5,5-pentafluoropentane-2,4-dione?
The canonical SMILES for (3Z)-1-chloro-3-(ethoxymethylidene)-1,1,5,5,5-pentafluoropentane-2,4-dione is CCO/C=C(/C(=O)C(F)(F)F)C(=O)C(F)(F)Cl.
What is the InChIKey of (3Z)-1-chloro-3-(ethoxymethylidene)-1,1,5,5,5-pentafluoropentane-2,4-dione?
The InChIKey is HZQYIPCQYCENQV-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H6ClF5O3/c1-2-17-3-4(5(15)7(9,10)11)6(16)8(12,13)14/h3H,2H2,1H3/b4-3+.
What are the key properties of (3Z)-1-chloro-3-(ethoxymethylidene)-1,1,5,5,5-pentafluoropentane-2,4-dione?
(3Z)-1-chloro-3-(ethoxymethylidene)-1,1,5,5,5-pentafluoropentane-2,4-dione has a molecular weight of 280.58 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-chloro-3-(ethoxymethylidene)-1,1,5,5,5-pentafluoropentane-2,4-dione is sourced from PubChem (CID 137454226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).