methyl 5-acetyl-2-(2,2,2-trifluoroethoxy)benzoate

C12H11F3O4 — CID 155887496

IUPACmethyl 5-acetyl-2-(2,2,2-trifluoroethoxy)benzoate
SMILESCOC(=O)c1cc(C(C)=O)ccc1OCC(F)(F)F
InChIInChI=1S/C12H11F3O4/c1-7(16)8-3-4-10(19-6-12(13,14)15)9(5-8)11(17)18-2/h3-5H,6H2,1-2H3
InChIKeyKNOMACGDMPSXQD-UHFFFAOYSA-N
MW276.21 g/mol
LogP2.62
Rot. Bonds4

About methyl 5-acetyl-2-(2,2,2-trifluoroethoxy)benzoate

methyl 5-acetyl-2-(2,2,2-trifluoroethoxy)benzoate (PubChem CID 155887496) has the molecular formula C12H11F3O4 and a molecular weight of 276.21 g/mol. Its IUPAC name is methyl 5-acetyl-2-(2,2,2-trifluoroethoxy)benzoate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-(2,2,2-trifluoroethoxy)benzoate
PubChem CID155887496
Molecular FormulaC12H11F3O4
Molecular Weight276.21 g/mol
Exact Mass276.06
IUPAC Namemethyl 5-acetyl-2-(2,2,2-trifluoroethoxy)benzoate
SMILESCOC(=O)c1cc(C(C)=O)ccc1OCC(F)(F)F
InChIInChI=1S/C12H11F3O4/c1-7(16)8-3-4-10(19-6-12(13,14)15)9(5-8)11(17)18-2/h3-5H,6H2,1-2H3
InChIKeyKNOMACGDMPSXQD-UHFFFAOYSA-N
XLogP2.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-(methylaminomethyl)-2-(2,2,2-trifluoroethoxy)benzoate
CID 162679070
methyl 5-acetyl-2-pentoxybenzoate
CID 121004853
methyl 3-(hydroxymethyl)-4-(2,2,2-trifluoroethoxy)benzoate
CID 138986364
methyl 4-chloro-3-(2,2,2-trifluoroethoxy)benzoate
CID 90111403
1-[5-methoxy-2-(2,2,2-trifluoroethoxy)phenyl]ethanone
CID 166624623
4-methoxy-3-(2,2,2-trifluoroethoxy)benzoic acid
CID 22707049
3-methoxycarbonyl-4-prop-2-enoxybenzoic acid
CID 71429807
dimethyl 4-prop-2-enoxybenzene-1,3-dicarboxylate
CID 71377210
4-acetyl-2-methoxycarbonylbenzenediazonium
CID 134897387
methyl 3-acetyl-4-propoxybenzoate
CID 18404776
1-[3-acetyl-4-(aminomethoxy)phenyl]ethanone
CID 173058380
ethyl 5-acetyl-2-methoxybenzoate
CID 97035919

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-(2,2,2-trifluoroethoxy)benzoate?
The IUPAC name of methyl 5-acetyl-2-(2,2,2-trifluoroethoxy)benzoate (CID 155887496) is methyl 5-acetyl-2-(2,2,2-trifluoroethoxy)benzoate.
What is the SMILES notation for methyl 5-acetyl-2-(2,2,2-trifluoroethoxy)benzoate?
The canonical SMILES for methyl 5-acetyl-2-(2,2,2-trifluoroethoxy)benzoate is COC(=O)c1cc(C(C)=O)ccc1OCC(F)(F)F.
What is the InChIKey of methyl 5-acetyl-2-(2,2,2-trifluoroethoxy)benzoate?
The InChIKey is KNOMACGDMPSXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O4/c1-7(16)8-3-4-10(19-6-12(13,14)15)9(5-8)11(17)18-2/h3-5H,6H2,1-2H3.
What are the key properties of methyl 5-acetyl-2-(2,2,2-trifluoroethoxy)benzoate?
methyl 5-acetyl-2-(2,2,2-trifluoroethoxy)benzoate has a molecular weight of 276.21 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2-(2,2,2-trifluoroethoxy)benzoate is sourced from PubChem (CID 155887496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).