(2,2,2-trifluoroacetyl) 3-methoxybenzoate

C10H7F3O4 — CID 90995674

IUPAC(2,2,2-trifluoroacetyl) 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OC(=O)C(F)(F)F)c1
InChIInChI=1S/C10H7F3O4/c1-16-7-4-2-3-6(5-7)8(14)17-9(15)10(11,12)13/h2-5H,1H3
InChIKeyPFWPOZVEUZVDOJ-UHFFFAOYSA-N
MW248.16 g/mol
LogP1.94
Rot. Bonds2

About (2,2,2-trifluoroacetyl) 3-methoxybenzoate

(2,2,2-trifluoroacetyl) 3-methoxybenzoate (PubChem CID 90995674) has the molecular formula C10H7F3O4 and a molecular weight of 248.16 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-methoxybenzoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 3-methoxybenzoate
PubChem CID90995674
Molecular FormulaC10H7F3O4
Molecular Weight248.16 g/mol
Exact Mass248.03
IUPAC Name(2,2,2-trifluoroacetyl) 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OC(=O)C(F)(F)F)c1
InChIInChI=1S/C10H7F3O4/c1-16-7-4-2-3-6(5-7)8(14)17-9(15)10(11,12)13/h2-5H,1H3
InChIKeyPFWPOZVEUZVDOJ-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': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-Phenoxybenzoic acid
CID 19539
3-Methoxybenzoic Acid
CID 11461
3-Methoxybenzaldehyde
CID 11569
4-Fluoro-3-phenoxybenzoic acid
CID 157032
3-Methoxyacetophenone
CID 11460
3-Ethoxybenzoic acid
CID 12126
3-Propoxybenzoic acid
CID 586799
Cresentyl
CID 69193
4-Methyl-m-anisic acid
CID 81579
Methyl 3-Hydroxybenzoate
CID 88068
Chalcone, 3'-methoxy-(7CI,8CI)
CID 5863209
3-Acetylphenyl benzoate
CID 266111

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-methoxybenzoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 3-methoxybenzoate (CID 90995674) is (2,2,2-trifluoroacetyl) 3-methoxybenzoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-methoxybenzoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 3-methoxybenzoate is COc1cccc(C(=O)OC(=O)C(F)(F)F)c1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 3-methoxybenzoate?
The InChIKey is PFWPOZVEUZVDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3O4/c1-16-7-4-2-3-6(5-7)8(14)17-9(15)10(11,12)13/h2-5H,1H3.
What are the key properties of (2,2,2-trifluoroacetyl) 3-methoxybenzoate?
(2,2,2-trifluoroacetyl) 3-methoxybenzoate 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 (2,2,2-trifluoroacetyl) 3-methoxybenzoate is sourced from PubChem (CID 90995674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).