8,8,8-trifluorooct-1-en-3-one

C8H11F3O — CID 21483755

IUPAC8,8,8-trifluorooct-1-en-3-one
SMILESC=CC(=O)CCCCC(F)(F)F
InChIInChI=1S/C8H11F3O/c1-2-7(12)5-3-4-6-8(9,10)11/h2H,1,3-6H2
InChIKeyAYMBXGZKCIZHNO-UHFFFAOYSA-N
MW180.17 g/mol
LogP2.86
Rot. Bonds5

About 8,8,8-trifluorooct-1-en-3-one

8,8,8-trifluorooct-1-en-3-one (PubChem CID 21483755) has the molecular formula C8H11F3O and a molecular weight of 180.17 g/mol. Its IUPAC name is 8,8,8-trifluorooct-1-en-3-one.

Molecular Properties

Compound Name8,8,8-trifluorooct-1-en-3-one
PubChem CID21483755
Molecular FormulaC8H11F3O
Molecular Weight180.17 g/mol
Exact Mass180.08
IUPAC Name8,8,8-trifluorooct-1-en-3-one
SMILESC=CC(=O)CCCCC(F)(F)F
InChIInChI=1S/C8H11F3O/c1-2-7(12)5-3-4-6-8(9,10)11/h2H,1,3-6H2
InChIKeyAYMBXGZKCIZHNO-UHFFFAOYSA-N
XLogP2.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-Octen-3-one
CID 61346
1,1,1-Trifluorooct-7-ene-2,4-dione
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7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-Heptadecafluorotetradec-1-en-4-one
CID 102001690
1,1,1-Trifluoroundec-10-en-2-one
CID 71485099
2-Fluorooct-1-en-3-one
CID 10920633
1,1,1-Trifluorotridec-12-en-2-one
CID 11322666
1,1,2-Trifluorooct-1-en-3-one
CID 13697372
19,19,19-Trifluorononadec-1-en-3-one
CID 91134124
1,8-Nonadien-3-one
CID 14488231
1,1-Difluoronon-1-en-4-one
CID 15651616
(E)-1,4-difluoro-4-methyloct-1-en-3-one
CID 20295976
4,4-Difluorooct-1-en-3-one
CID 53849669

Frequently Asked Questions

What is the IUPAC name of 8,8,8-trifluorooct-1-en-3-one?
The IUPAC name of 8,8,8-trifluorooct-1-en-3-one (CID 21483755) is 8,8,8-trifluorooct-1-en-3-one.
What is the SMILES notation for 8,8,8-trifluorooct-1-en-3-one?
The canonical SMILES for 8,8,8-trifluorooct-1-en-3-one is C=CC(=O)CCCCC(F)(F)F.
What is the InChIKey of 8,8,8-trifluorooct-1-en-3-one?
The InChIKey is AYMBXGZKCIZHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O/c1-2-7(12)5-3-4-6-8(9,10)11/h2H,1,3-6H2.
What are the key properties of 8,8,8-trifluorooct-1-en-3-one?
8,8,8-trifluorooct-1-en-3-one has a molecular weight of 180.17 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8,8-trifluorooct-1-en-3-one is sourced from PubChem (CID 21483755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).