methyl 3-oxobutanoate;1,2,3-trifluorobenzene

C11H11F3O3 — CID 157368457

IUPACmethyl 3-oxobutanoate;1,2,3-trifluorobenzene
SMILESCOC(=O)CC(C)=O.Fc1cccc(F)c1F
InChIInChI=1S/C6H3F3.C5H8O3/c7-4-2-1-3-5(8)6(4)9;1-4(6)3-5(7)8-2/h1-3H;3H2,1-2H3
InChIKeyBJLUOSYZQKAHJB-UHFFFAOYSA-N
MW248.20 g/mol
LogP2.24
Rot. Bonds2

About methyl 3-oxobutanoate;1,2,3-trifluorobenzene

methyl 3-oxobutanoate;1,2,3-trifluorobenzene (PubChem CID 157368457) has the molecular formula C11H11F3O3 and a molecular weight of 248.20 g/mol. Its IUPAC name is methyl 3-oxobutanoate;1,2,3-trifluorobenzene.

Molecular Properties

Compound Namemethyl 3-oxobutanoate;1,2,3-trifluorobenzene
PubChem CID157368457
Molecular FormulaC11H11F3O3
Molecular Weight248.20 g/mol
Exact Mass248.07
IUPAC Namemethyl 3-oxobutanoate;1,2,3-trifluorobenzene
SMILESCOC(=O)CC(C)=O.Fc1cccc(F)c1F
InChIInChI=1S/C6H3F3.C5H8O3/c7-4-2-1-3-5(8)6(4)9;1-4(6)3-5(7)8-2/h1-3H;3H2,1-2H3
InChIKeyBJLUOSYZQKAHJB-UHFFFAOYSA-N
XLogP2.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-3-(2,6-difluoroanilino)but-2-enoate;methyl 3-oxobutanoate
CID 158701890
methyl 4-(2,3-difluorophenyl)-3-oxobutanoate
CID 45156338
methyl 2-(2,3-difluorophenoxy)acetate
CID 63037600
CID 172760784
CID 172760784
methyl 4-amino-3-(2,3-difluorophenyl)butanoate
CID 66096205
(2,3,4-trifluorophenyl) 3-oxobutanoate
CID 150304039
1-(2,6-difluorophenyl)butane-1,3-dione
CID 43089596
methyl 3-amino-3-(2,3-difluorophenyl)propanoate
CID 63668898
methanol;bis(methyl 3-oxobutanoate);titanium
CID 87237560
barium(2+);hydride;methyl 3-oxobutanoate
CID 173421403
acetyl 2,3-difluorobenzoate
CID 150014142
methyl 3-(2,6-difluoroanilino)propanoate
CID 43365450

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxobutanoate;1,2,3-trifluorobenzene?
The IUPAC name of methyl 3-oxobutanoate;1,2,3-trifluorobenzene (CID 157368457) is methyl 3-oxobutanoate;1,2,3-trifluorobenzene.
What is the SMILES notation for methyl 3-oxobutanoate;1,2,3-trifluorobenzene?
The canonical SMILES for methyl 3-oxobutanoate;1,2,3-trifluorobenzene is COC(=O)CC(C)=O.Fc1cccc(F)c1F.
What is the InChIKey of methyl 3-oxobutanoate;1,2,3-trifluorobenzene?
The InChIKey is BJLUOSYZQKAHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F3.C5H8O3/c7-4-2-1-3-5(8)6(4)9;1-4(6)3-5(7)8-2/h1-3H;3H2,1-2H3.
What are the key properties of methyl 3-oxobutanoate;1,2,3-trifluorobenzene?
methyl 3-oxobutanoate;1,2,3-trifluorobenzene has a molecular weight of 248.20 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxobutanoate;1,2,3-trifluorobenzene is sourced from PubChem (CID 157368457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).