(E)-8,8,8-trifluorooct-2-en-4-one

C8H11F3O — CID 103453511

IUPAC(E)-8,8,8-trifluorooct-2-en-4-one
SMILESC/C=C/C(=O)CCCC(F)(F)F
InChIInChI=1S/C8H11F3O/c1-2-4-7(12)5-3-6-8(9,10)11/h2,4H,3,5-6H2,1H3/b4-2+
InChIKeyVRFFHMGRPJSWHD-DUXPYHPUSA-N
MW180.17 g/mol
LogP2.86
Rot. Bonds4

About (E)-8,8,8-trifluorooct-2-en-4-one

(E)-8,8,8-trifluorooct-2-en-4-one (PubChem CID 103453511) has the molecular formula C8H11F3O and a molecular weight of 180.17 g/mol. Its IUPAC name is (E)-8,8,8-trifluorooct-2-en-4-one.

Molecular Properties

Compound Name(E)-8,8,8-trifluorooct-2-en-4-one
PubChem CID103453511
Molecular FormulaC8H11F3O
Molecular Weight180.17 g/mol
Exact Mass180.08
IUPAC Name(E)-8,8,8-trifluorooct-2-en-4-one
SMILESC/C=C/C(=O)CCCC(F)(F)F
InChIInChI=1S/C8H11F3O/c1-2-4-7(12)5-3-6-8(9,10)11/h2,4H,3,5-6H2,1H3/b4-2+
InChIKeyVRFFHMGRPJSWHD-DUXPYHPUSA-N
XLogP2.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.17
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tridec-2-en-4-one
CID 3025768
(E)-undec-2-en-4-one
CID 11550066
undec-2-en-4-one
CID 54475106
(E)-5-oxooct-6-enal
CID 14790918
(E)-7,7-dimethylnon-2-en-4-one
CID 126514096
7-(dimethylamino)hept-2-en-4-one
CID 173414808
5,5,5-trifluoro-N-(methoxymethyl)pentanamide
CID 87257308
(E)-7-methylsulfonylhept-2-en-4-one
CID 103453236
(E)-4-oxohept-5-enoic acid
CID 58441679
12-methyltridec-2-en-4-one
CID 123882041
methane;(E)-oct-6-ene-2,5-dione
CID 159043306
nonadeca-2,12-dien-4-one
CID 151605854

Frequently Asked Questions

What is the IUPAC name of (E)-8,8,8-trifluorooct-2-en-4-one?
The IUPAC name of (E)-8,8,8-trifluorooct-2-en-4-one (CID 103453511) is (E)-8,8,8-trifluorooct-2-en-4-one.
What is the SMILES notation for (E)-8,8,8-trifluorooct-2-en-4-one?
The canonical SMILES for (E)-8,8,8-trifluorooct-2-en-4-one is C/C=C/C(=O)CCCC(F)(F)F.
What is the InChIKey of (E)-8,8,8-trifluorooct-2-en-4-one?
The InChIKey is VRFFHMGRPJSWHD-DUXPYHPUSA-N. The full InChI is InChI=1S/C8H11F3O/c1-2-4-7(12)5-3-6-8(9,10)11/h2,4H,3,5-6H2,1H3/b4-2+.
What are the key properties of (E)-8,8,8-trifluorooct-2-en-4-one?
(E)-8,8,8-trifluorooct-2-en-4-one has a molecular weight of 180.17 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-8,8,8-trifluorooct-2-en-4-one is sourced from PubChem (CID 103453511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).