4,4-dichloro-1-ethoxy-5,5,5-trifluoropent-1-en-3-one

C7H7Cl2F3O2 — CID 54100955

IUPAC4,4-dichloro-1-ethoxy-5,5,5-trifluoropent-1-en-3-one
SMILESCCOC=CC(=O)C(Cl)(Cl)C(F)(F)F
InChIInChI=1S/C7H7Cl2F3O2/c1-2-14-4-3-5(13)6(8,9)7(10,11)12/h3-4H,2H2,1H3
InChIKeyNALYMGIZUJLVOC-UHFFFAOYSA-N
MW251.03 g/mol
LogP2.84
Rot. Bonds4

About 4,4-dichloro-1-ethoxy-5,5,5-trifluoropent-1-en-3-one

4,4-dichloro-1-ethoxy-5,5,5-trifluoropent-1-en-3-one (PubChem CID 54100955) has the molecular formula C7H7Cl2F3O2 and a molecular weight of 251.03 g/mol. Its IUPAC name is 4,4-dichloro-1-ethoxy-5,5,5-trifluoropent-1-en-3-one.

Molecular Properties

Compound Name4,4-dichloro-1-ethoxy-5,5,5-trifluoropent-1-en-3-one
PubChem CID54100955
Molecular FormulaC7H7Cl2F3O2
Molecular Weight251.03 g/mol
Exact Mass249.98
IUPAC Name4,4-dichloro-1-ethoxy-5,5,5-trifluoropent-1-en-3-one
SMILESCCOC=CC(=O)C(Cl)(Cl)C(F)(F)F
InChIInChI=1S/C7H7Cl2F3O2/c1-2-14-4-3-5(13)6(8,9)7(10,11)12/h3-4H,2H2,1H3
InChIKeyNALYMGIZUJLVOC-UHFFFAOYSA-N
XLogP2.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.03
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-dichloro-1-ethoxy-5,5,5-trifluoropent-1-en-3-one?
The IUPAC name of 4,4-dichloro-1-ethoxy-5,5,5-trifluoropent-1-en-3-one (CID 54100955) is 4,4-dichloro-1-ethoxy-5,5,5-trifluoropent-1-en-3-one.
What is the SMILES notation for 4,4-dichloro-1-ethoxy-5,5,5-trifluoropent-1-en-3-one?
The canonical SMILES for 4,4-dichloro-1-ethoxy-5,5,5-trifluoropent-1-en-3-one is CCOC=CC(=O)C(Cl)(Cl)C(F)(F)F.
What is the InChIKey of 4,4-dichloro-1-ethoxy-5,5,5-trifluoropent-1-en-3-one?
The InChIKey is NALYMGIZUJLVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Cl2F3O2/c1-2-14-4-3-5(13)6(8,9)7(10,11)12/h3-4H,2H2,1H3.
What are the key properties of 4,4-dichloro-1-ethoxy-5,5,5-trifluoropent-1-en-3-one?
4,4-dichloro-1-ethoxy-5,5,5-trifluoropent-1-en-3-one has a molecular weight of 251.03 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dichloro-1-ethoxy-5,5,5-trifluoropent-1-en-3-one is sourced from PubChem (CID 54100955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).