(1,1-difluoro-2,4-dioxopentan-3-yl) 4,4,4-trifluoro-2-methyl-3-oxobutanoate

C10H9F5O5 — CID 57007818

IUPAC(1,1-difluoro-2,4-dioxopentan-3-yl) 4,4,4-trifluoro-2-methyl-3-oxobutanoate
SMILESCC(=O)C(OC(=O)C(C)C(=O)C(F)(F)F)C(=O)C(F)F
InChIInChI=1S/C10H9F5O5/c1-3(7(18)10(13,14)15)9(19)20-6(4(2)16)5(17)8(11)12/h3,6,8H,1-2H3
InChIKeyBMMCJHQNWCDRHN-UHFFFAOYSA-N
MW304.17 g/mol
LogP1.09
Rot. Bonds6

About (1,1-difluoro-2,4-dioxopentan-3-yl) 4,4,4-trifluoro-2-methyl-3-oxobutanoate

(1,1-difluoro-2,4-dioxopentan-3-yl) 4,4,4-trifluoro-2-methyl-3-oxobutanoate (PubChem CID 57007818) has the molecular formula C10H9F5O5 and a molecular weight of 304.17 g/mol. Its IUPAC name is (1,1-difluoro-2,4-dioxopentan-3-yl) 4,4,4-trifluoro-2-methyl-3-oxobutanoate.

Molecular Properties

Compound Name(1,1-difluoro-2,4-dioxopentan-3-yl) 4,4,4-trifluoro-2-methyl-3-oxobutanoate
PubChem CID57007818
Molecular FormulaC10H9F5O5
Molecular Weight304.17 g/mol
Exact Mass304.04
IUPAC Name(1,1-difluoro-2,4-dioxopentan-3-yl) 4,4,4-trifluoro-2-methyl-3-oxobutanoate
SMILESCC(=O)C(OC(=O)C(C)C(=O)C(F)(F)F)C(=O)C(F)F
InChIInChI=1S/C10H9F5O5/c1-3(7(18)10(13,14)15)9(19)20-6(4(2)16)5(17)8(11)12/h3,6,8H,1-2H3
InChIKeyBMMCJHQNWCDRHN-UHFFFAOYSA-N
XLogP1.09
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.17
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,1-difluoro-2,4-dioxopentan-3-yl) 4,4,4-trifluoro-2-methyl-3-oxobutanoate?
The IUPAC name of (1,1-difluoro-2,4-dioxopentan-3-yl) 4,4,4-trifluoro-2-methyl-3-oxobutanoate (CID 57007818) is (1,1-difluoro-2,4-dioxopentan-3-yl) 4,4,4-trifluoro-2-methyl-3-oxobutanoate.
What is the SMILES notation for (1,1-difluoro-2,4-dioxopentan-3-yl) 4,4,4-trifluoro-2-methyl-3-oxobutanoate?
The canonical SMILES for (1,1-difluoro-2,4-dioxopentan-3-yl) 4,4,4-trifluoro-2-methyl-3-oxobutanoate is CC(=O)C(OC(=O)C(C)C(=O)C(F)(F)F)C(=O)C(F)F.
What is the InChIKey of (1,1-difluoro-2,4-dioxopentan-3-yl) 4,4,4-trifluoro-2-methyl-3-oxobutanoate?
The InChIKey is BMMCJHQNWCDRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F5O5/c1-3(7(18)10(13,14)15)9(19)20-6(4(2)16)5(17)8(11)12/h3,6,8H,1-2H3.
What are the key properties of (1,1-difluoro-2,4-dioxopentan-3-yl) 4,4,4-trifluoro-2-methyl-3-oxobutanoate?
(1,1-difluoro-2,4-dioxopentan-3-yl) 4,4,4-trifluoro-2-methyl-3-oxobutanoate has a molecular weight of 304.17 g/mol, XLogP of 1.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-difluoro-2,4-dioxopentan-3-yl) 4,4,4-trifluoro-2-methyl-3-oxobutanoate is sourced from PubChem (CID 57007818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).