methyl 3-(2,2,2-trifluoroacetyl)oxybenzoate

C10H7F3O4 — CID 91735144

IUPACmethyl 3-(2,2,2-trifluoroacetyl)oxybenzoate
SMILESCOC(=O)c1cccc(OC(=O)C(F)(F)F)c1
InChIInChI=1S/C10H7F3O4/c1-16-8(14)6-3-2-4-7(5-6)17-9(15)10(11,12)13/h2-5H,1H3
InChIKeyDVZQVDADQBLOIT-UHFFFAOYSA-N
MW248.16 g/mol
LogP1.94
Rot. Bonds2

About methyl 3-(2,2,2-trifluoroacetyl)oxybenzoate

methyl 3-(2,2,2-trifluoroacetyl)oxybenzoate (PubChem CID 91735144) has the molecular formula C10H7F3O4 and a molecular weight of 248.16 g/mol. Its IUPAC name is methyl 3-(2,2,2-trifluoroacetyl)oxybenzoate.

Molecular Properties

Compound Namemethyl 3-(2,2,2-trifluoroacetyl)oxybenzoate
PubChem CID91735144
Molecular FormulaC10H7F3O4
Molecular Weight248.16 g/mol
Exact Mass248.03
IUPAC Namemethyl 3-(2,2,2-trifluoroacetyl)oxybenzoate
SMILESCOC(=O)c1cccc(OC(=O)C(F)(F)F)c1
InChIInChI=1S/C10H7F3O4/c1-16-8(14)6-3-2-4-7(5-6)17-9(15)10(11,12)13/h2-5H,1H3
InChIKeyDVZQVDADQBLOIT-UHFFFAOYSA-N
XLogP1.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.16
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-Phenoxybenzoic acid
CID 19539
Triflusal
CID 9458
Phenyl benzoate
CID 7169
3-Methoxybenzoic Acid
CID 11461
Methyl acetylsalicylic acid
CID 68484
4-Fluoro-3-phenoxybenzoic acid
CID 157032
p-Cresol benzoate
CID 11962
Acetylsalicylate
CID 3434975
3-Methoxyacetophenone
CID 11460
Ethanone, 1-(3-phenoxyphenyl)-
CID 36249
3-Ethoxybenzoic acid
CID 12126
3-Propoxybenzoic acid
CID 586799

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,2,2-trifluoroacetyl)oxybenzoate?
The IUPAC name of methyl 3-(2,2,2-trifluoroacetyl)oxybenzoate (CID 91735144) is methyl 3-(2,2,2-trifluoroacetyl)oxybenzoate.
What is the SMILES notation for methyl 3-(2,2,2-trifluoroacetyl)oxybenzoate?
The canonical SMILES for methyl 3-(2,2,2-trifluoroacetyl)oxybenzoate is COC(=O)c1cccc(OC(=O)C(F)(F)F)c1.
What is the InChIKey of methyl 3-(2,2,2-trifluoroacetyl)oxybenzoate?
The InChIKey is DVZQVDADQBLOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3O4/c1-16-8(14)6-3-2-4-7(5-6)17-9(15)10(11,12)13/h2-5H,1H3.
What are the key properties of methyl 3-(2,2,2-trifluoroacetyl)oxybenzoate?
methyl 3-(2,2,2-trifluoroacetyl)oxybenzoate has a molecular weight of 248.16 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,2,2-trifluoroacetyl)oxybenzoate is sourced from PubChem (CID 91735144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).