(E)-1-ethoxy-5-fluoro-4,4-bis(fluoromethyl)pent-1-en-3-one

C9H13F3O2 — CID 23499888

IUPAC(E)-1-ethoxy-5-fluoro-4,4-bis(fluoromethyl)pent-1-en-3-one
SMILESCCO/C=C/C(=O)C(CF)(CF)CF
InChIInChI=1S/C9H13F3O2/c1-2-14-4-3-8(13)9(5-10,6-11)7-12/h3-4H,2,5-7H2,1H3/b4-3+
InChIKeyGTSBDNKUOHJOKA-ONEGZZNKSA-N
MW210.19 g/mol
LogP2.00
Rot. Bonds7

About (E)-1-ethoxy-5-fluoro-4,4-bis(fluoromethyl)pent-1-en-3-one

(E)-1-ethoxy-5-fluoro-4,4-bis(fluoromethyl)pent-1-en-3-one (PubChem CID 23499888) has the molecular formula C9H13F3O2 and a molecular weight of 210.19 g/mol. Its IUPAC name is (E)-1-ethoxy-5-fluoro-4,4-bis(fluoromethyl)pent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-ethoxy-5-fluoro-4,4-bis(fluoromethyl)pent-1-en-3-one
PubChem CID23499888
Molecular FormulaC9H13F3O2
Molecular Weight210.19 g/mol
Exact Mass210.09
IUPAC Name(E)-1-ethoxy-5-fluoro-4,4-bis(fluoromethyl)pent-1-en-3-one
SMILESCCO/C=C/C(=O)C(CF)(CF)CF
InChIInChI=1S/C9H13F3O2/c1-2-14-4-3-8(13)9(5-10,6-11)7-12/h3-4H,2,5-7H2,1H3/b4-3+
InChIKeyGTSBDNKUOHJOKA-ONEGZZNKSA-N
XLogP2.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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)-1-ethoxy-5-fluoro-4,4-bis(fluoromethyl)pent-1-en-3-one?
The IUPAC name of (E)-1-ethoxy-5-fluoro-4,4-bis(fluoromethyl)pent-1-en-3-one (CID 23499888) is (E)-1-ethoxy-5-fluoro-4,4-bis(fluoromethyl)pent-1-en-3-one.
What is the SMILES notation for (E)-1-ethoxy-5-fluoro-4,4-bis(fluoromethyl)pent-1-en-3-one?
The canonical SMILES for (E)-1-ethoxy-5-fluoro-4,4-bis(fluoromethyl)pent-1-en-3-one is CCO/C=C/C(=O)C(CF)(CF)CF.
What is the InChIKey of (E)-1-ethoxy-5-fluoro-4,4-bis(fluoromethyl)pent-1-en-3-one?
The InChIKey is GTSBDNKUOHJOKA-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H13F3O2/c1-2-14-4-3-8(13)9(5-10,6-11)7-12/h3-4H,2,5-7H2,1H3/b4-3+.
What are the key properties of (E)-1-ethoxy-5-fluoro-4,4-bis(fluoromethyl)pent-1-en-3-one?
(E)-1-ethoxy-5-fluoro-4,4-bis(fluoromethyl)pent-1-en-3-one has a molecular weight of 210.19 g/mol, XLogP of 2.00, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-ethoxy-5-fluoro-4,4-bis(fluoromethyl)pent-1-en-3-one is sourced from PubChem (CID 23499888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).