propyl 2-bromo-5-(4,4-difluoro-3-oxobutanoyl)oxy-4-fluoro-3-oxopentanoate

C12H14BrF3O6 — CID 170139987

IUPACpropyl 2-bromo-5-(4,4-difluoro-3-oxobutanoyl)oxy-4-fluoro-3-oxopentanoate
SMILESCCCOC(=O)C(Br)C(=O)C(F)COC(=O)CC(=O)C(F)F
InChIInChI=1S/C12H14BrF3O6/c1-2-3-21-12(20)9(13)10(19)6(14)5-22-8(18)4-7(17)11(15)16/h6,9,11H,2-5H2,1H3
InChIKeyGVVNBOYIWPNIGE-UHFFFAOYSA-N
MW391.14 g/mol
LogP1.38
Rot. Bonds10

About propyl 2-bromo-5-(4,4-difluoro-3-oxobutanoyl)oxy-4-fluoro-3-oxopentanoate

propyl 2-bromo-5-(4,4-difluoro-3-oxobutanoyl)oxy-4-fluoro-3-oxopentanoate (PubChem CID 170139987) has the molecular formula C12H14BrF3O6 and a molecular weight of 391.14 g/mol. Its IUPAC name is propyl 2-bromo-5-(4,4-difluoro-3-oxobutanoyl)oxy-4-fluoro-3-oxopentanoate.

Molecular Properties

Compound Namepropyl 2-bromo-5-(4,4-difluoro-3-oxobutanoyl)oxy-4-fluoro-3-oxopentanoate
PubChem CID170139987
Molecular FormulaC12H14BrF3O6
Molecular Weight391.14 g/mol
Exact Mass389.99
IUPAC Namepropyl 2-bromo-5-(4,4-difluoro-3-oxobutanoyl)oxy-4-fluoro-3-oxopentanoate
SMILESCCCOC(=O)C(Br)C(=O)C(F)COC(=O)CC(=O)C(F)F
InChIInChI=1S/C12H14BrF3O6/c1-2-3-21-12(20)9(13)10(19)6(14)5-22-8(18)4-7(17)11(15)16/h6,9,11H,2-5H2,1H3
InChIKeyGVVNBOYIWPNIGE-UHFFFAOYSA-N
XLogP1.38
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.14
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propyl 4-fluoro-3-oxohexanoate
CID 18504197
CID 118525431
CID 118525431
propyl 2-bromo-2-fluoroacetate
CID 134352619
methyl 4,4-difluoro-3-oxobutanoate
CID 13179258
ethyl 6,6-difluoro-3,5-dioxohexanoate
CID 141484387
propyl 2,4-difluoro-3-oxobutanoate
CID 165358271
propyl 2,3-dibromopropanoate
CID 522726
lithium 3-oxo-3-propoxypropanoate
CID 87491607
dipropyl 2,3-dimethoxybutanedioate
CID 139989452
1-O-methyl 4-O-propyl 2-methoxysulfonylbutanedioate;4-O-methyl 1-O-propyl 2-methoxysulfonylbutanedioate
CID 91002470
3-oxo-3-propoxypropanoate
CID 71358122
bis(2-hydroxybutyl) propanedioate
CID 90337144

Frequently Asked Questions

What is the IUPAC name of propyl 2-bromo-5-(4,4-difluoro-3-oxobutanoyl)oxy-4-fluoro-3-oxopentanoate?
The IUPAC name of propyl 2-bromo-5-(4,4-difluoro-3-oxobutanoyl)oxy-4-fluoro-3-oxopentanoate (CID 170139987) is propyl 2-bromo-5-(4,4-difluoro-3-oxobutanoyl)oxy-4-fluoro-3-oxopentanoate.
What is the SMILES notation for propyl 2-bromo-5-(4,4-difluoro-3-oxobutanoyl)oxy-4-fluoro-3-oxopentanoate?
The canonical SMILES for propyl 2-bromo-5-(4,4-difluoro-3-oxobutanoyl)oxy-4-fluoro-3-oxopentanoate is CCCOC(=O)C(Br)C(=O)C(F)COC(=O)CC(=O)C(F)F.
What is the InChIKey of propyl 2-bromo-5-(4,4-difluoro-3-oxobutanoyl)oxy-4-fluoro-3-oxopentanoate?
The InChIKey is GVVNBOYIWPNIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3O6/c1-2-3-21-12(20)9(13)10(19)6(14)5-22-8(18)4-7(17)11(15)16/h6,9,11H,2-5H2,1H3.
What are the key properties of propyl 2-bromo-5-(4,4-difluoro-3-oxobutanoyl)oxy-4-fluoro-3-oxopentanoate?
propyl 2-bromo-5-(4,4-difluoro-3-oxobutanoyl)oxy-4-fluoro-3-oxopentanoate has a molecular weight of 391.14 g/mol, XLogP of 1.38, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-bromo-5-(4,4-difluoro-3-oxobutanoyl)oxy-4-fluoro-3-oxopentanoate is sourced from PubChem (CID 170139987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).