2-(4-methylphenyl)-3-(trifluoromethyl)oxirane-2-carboxylic acid

C11H9F3O3 — CID 88656848

IUPAC2-(4-methylphenyl)-3-(trifluoromethyl)oxirane-2-carboxylic acid
SMILESCc1ccc(C2(C(=O)O)OC2C(F)(F)F)cc1
InChIInChI=1S/C11H9F3O3/c1-6-2-4-7(5-3-6)10(9(15)16)8(17-10)11(12,13)14/h2-5,8H,1H3,(H,15,16)
InChIKeyXAWAWUJKCLIOAY-UHFFFAOYSA-N
MW246.18 g/mol
LogP2.24
Rot. Bonds2

About 2-(4-methylphenyl)-3-(trifluoromethyl)oxirane-2-carboxylic acid

2-(4-methylphenyl)-3-(trifluoromethyl)oxirane-2-carboxylic acid (PubChem CID 88656848) has the molecular formula C11H9F3O3 and a molecular weight of 246.18 g/mol. Its IUPAC name is 2-(4-methylphenyl)-3-(trifluoromethyl)oxirane-2-carboxylic acid.

Molecular Properties

Compound Name2-(4-methylphenyl)-3-(trifluoromethyl)oxirane-2-carboxylic acid
PubChem CID88656848
Molecular FormulaC11H9F3O3
Molecular Weight246.18 g/mol
Exact Mass246.05
IUPAC Name2-(4-methylphenyl)-3-(trifluoromethyl)oxirane-2-carboxylic acid
SMILESCc1ccc(C2(C(=O)O)OC2C(F)(F)F)cc1
InChIInChI=1S/C11H9F3O3/c1-6-2-4-7(5-3-6)10(9(15)16)8(17-10)11(12,13)14/h2-5,8H,1H3,(H,15,16)
InChIKeyXAWAWUJKCLIOAY-UHFFFAOYSA-N
XLogP2.24
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.18
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-3-(trifluoromethyl)oxirane-2-carboxylic acid?
The IUPAC name of 2-(4-methylphenyl)-3-(trifluoromethyl)oxirane-2-carboxylic acid (CID 88656848) is 2-(4-methylphenyl)-3-(trifluoromethyl)oxirane-2-carboxylic acid.
What is the SMILES notation for 2-(4-methylphenyl)-3-(trifluoromethyl)oxirane-2-carboxylic acid?
The canonical SMILES for 2-(4-methylphenyl)-3-(trifluoromethyl)oxirane-2-carboxylic acid is Cc1ccc(C2(C(=O)O)OC2C(F)(F)F)cc1.
What is the InChIKey of 2-(4-methylphenyl)-3-(trifluoromethyl)oxirane-2-carboxylic acid?
The InChIKey is XAWAWUJKCLIOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O3/c1-6-2-4-7(5-3-6)10(9(15)16)8(17-10)11(12,13)14/h2-5,8H,1H3,(H,15,16).
What are the key properties of 2-(4-methylphenyl)-3-(trifluoromethyl)oxirane-2-carboxylic acid?
2-(4-methylphenyl)-3-(trifluoromethyl)oxirane-2-carboxylic acid has a molecular weight of 246.18 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-3-(trifluoromethyl)oxirane-2-carboxylic acid is sourced from PubChem (CID 88656848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).