1-fluoro-3,3-bis(2-fluoroacetyl)oct-7-ene-2,4-dione

C12H13F3O4 — CID 88614750

IUPAC1-fluoro-3,3-bis(2-fluoroacetyl)oct-7-ene-2,4-dione
SMILESC=CCCC(=O)C(C(=O)CF)(C(=O)CF)C(=O)CF
InChIInChI=1S/C12H13F3O4/c1-2-3-4-8(16)12(9(17)5-13,10(18)6-14)11(19)7-15/h2H,1,3-7H2
InChIKeyGIQFFOGKBYEYTK-UHFFFAOYSA-N
MW278.23 g/mol
LogP1.12
Rot. Bonds10

About 1-fluoro-3,3-bis(2-fluoroacetyl)oct-7-ene-2,4-dione

1-fluoro-3,3-bis(2-fluoroacetyl)oct-7-ene-2,4-dione (PubChem CID 88614750) has the molecular formula C12H13F3O4 and a molecular weight of 278.23 g/mol. Its IUPAC name is 1-fluoro-3,3-bis(2-fluoroacetyl)oct-7-ene-2,4-dione.

Molecular Properties

Compound Name1-fluoro-3,3-bis(2-fluoroacetyl)oct-7-ene-2,4-dione
PubChem CID88614750
Molecular FormulaC12H13F3O4
Molecular Weight278.23 g/mol
Exact Mass278.08
IUPAC Name1-fluoro-3,3-bis(2-fluoroacetyl)oct-7-ene-2,4-dione
SMILESC=CCCC(=O)C(C(=O)CF)(C(=O)CF)C(=O)CF
InChIInChI=1S/C12H13F3O4/c1-2-3-4-8(16)12(9(17)5-13,10(18)6-14)11(19)7-15/h2H,1,3-7H2
InChIKeyGIQFFOGKBYEYTK-UHFFFAOYSA-N
XLogP1.12
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-amino-2-methylhept-6-en-3-one
CID 116560102
2-(dimethylamino)-2-methylhept-6-en-3-one
CID 79047988
2,3,3-trimethylocta-1,7-dien-4-one
CID 138560094
1-hydroxyhept-6-en-3-one
CID 152521380
carbonic acid;4-fluorobut-1-ene
CID 87326149
hydroxymethyl pent-4-enoate
CID 175918381
4-ethenyl-1,4-dihydroxyhex-5-en-3-one
CID 141256157
methyl 2-(pent-4-enoylamino)acetate
CID 59153848
2-methyl-2-piperazin-1-ylhept-6-en-3-one
CID 116599139
[2-(methylamino)-2-oxoethyl] pent-4-enoate
CID 163471503
(2E)-1-fluorohepta-2,6-dien-2-amine
CID 89217753
N,N-dimethylpent-4-enamide
CID 13308678

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3,3-bis(2-fluoroacetyl)oct-7-ene-2,4-dione?
The IUPAC name of 1-fluoro-3,3-bis(2-fluoroacetyl)oct-7-ene-2,4-dione (CID 88614750) is 1-fluoro-3,3-bis(2-fluoroacetyl)oct-7-ene-2,4-dione.
What is the SMILES notation for 1-fluoro-3,3-bis(2-fluoroacetyl)oct-7-ene-2,4-dione?
The canonical SMILES for 1-fluoro-3,3-bis(2-fluoroacetyl)oct-7-ene-2,4-dione is C=CCCC(=O)C(C(=O)CF)(C(=O)CF)C(=O)CF.
What is the InChIKey of 1-fluoro-3,3-bis(2-fluoroacetyl)oct-7-ene-2,4-dione?
The InChIKey is GIQFFOGKBYEYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O4/c1-2-3-4-8(16)12(9(17)5-13,10(18)6-14)11(19)7-15/h2H,1,3-7H2.
What are the key properties of 1-fluoro-3,3-bis(2-fluoroacetyl)oct-7-ene-2,4-dione?
1-fluoro-3,3-bis(2-fluoroacetyl)oct-7-ene-2,4-dione has a molecular weight of 278.23 g/mol, XLogP of 1.12, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3,3-bis(2-fluoroacetyl)oct-7-ene-2,4-dione is sourced from PubChem (CID 88614750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).