1,1,1-trifluorooct-7-ene-2,4-dione

C8H9F3O2 — CID 14573424

IUPAC1,1,1-trifluorooct-7-ene-2,4-dione
SMILESC=CCCC(=O)CC(=O)C(F)(F)F
InChIInChI=1S/C8H9F3O2/c1-2-3-4-6(12)5-7(13)8(9,10)11/h2H,1,3-5H2
InChIKeyBOTTWJJMYFQBRN-UHFFFAOYSA-N
MW194.15 g/mol
LogP2.04
Rot. Bonds5

About 1,1,1-trifluorooct-7-ene-2,4-dione

1,1,1-trifluorooct-7-ene-2,4-dione (PubChem CID 14573424) has the molecular formula C8H9F3O2 and a molecular weight of 194.15 g/mol. Its IUPAC name is 1,1,1-trifluorooct-7-ene-2,4-dione.

Molecular Properties

Compound Name1,1,1-trifluorooct-7-ene-2,4-dione
PubChem CID14573424
Molecular FormulaC8H9F3O2
Molecular Weight194.15 g/mol
Exact Mass194.06
IUPAC Name1,1,1-trifluorooct-7-ene-2,4-dione
SMILESC=CCCC(=O)CC(=O)C(F)(F)F
InChIInChI=1S/C8H9F3O2/c1-2-3-4-6(12)5-7(13)8(9,10)11/h2H,1,3-5H2
InChIKeyBOTTWJJMYFQBRN-UHFFFAOYSA-N
XLogP2.04
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.15
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-Heptadecafluorotetradec-1-en-4-one
CID 102001690
7-Octene-2,4-dione
CID 538277
1,1,1-Trifluoroundec-10-en-2-one
CID 71485099
1,1,1-Trifluorotridec-12-en-2-one
CID 11322666
6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Pentadecafluorododec-1-en-5-one
CID 14112690
6,6,7,7,8,8,9,9,10,10,11,11,11-Tridecafluoroundec-1-en-5-one
CID 14973850
1,1-Difluoronon-1-en-4-one
CID 15651616
8,8,8-Trifluorooct-1-EN-3-one
CID 21483755
1,1,1,2,2-Pentafluorotetradec-13-en-6-one
CID 22033192
1,1,1,3,3,5-Hexafluorooct-7-ene-2,4-dione
CID 23042328
4,4-Difluorooct-1-en-3-one
CID 53849669
6,6,7-Trifluorooct-7-ene-2,4-dione
CID 58864048

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluorooct-7-ene-2,4-dione?
The IUPAC name of 1,1,1-trifluorooct-7-ene-2,4-dione (CID 14573424) is 1,1,1-trifluorooct-7-ene-2,4-dione.
What is the SMILES notation for 1,1,1-trifluorooct-7-ene-2,4-dione?
The canonical SMILES for 1,1,1-trifluorooct-7-ene-2,4-dione is C=CCCC(=O)CC(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluorooct-7-ene-2,4-dione?
The InChIKey is BOTTWJJMYFQBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O2/c1-2-3-4-6(12)5-7(13)8(9,10)11/h2H,1,3-5H2.
What are the key properties of 1,1,1-trifluorooct-7-ene-2,4-dione?
1,1,1-trifluorooct-7-ene-2,4-dione has a molecular weight of 194.15 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluorooct-7-ene-2,4-dione is sourced from PubChem (CID 14573424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).