(3,5-dimethylphenyl) 2,2,2-trifluoroacetate

C10H9F3O2 — CID 532410

IUPAC(3,5-dimethylphenyl) 2,2,2-trifluoroacetate
SMILESCc1cc(C)cc(OC(=O)C(F)(F)F)c1
InChIInChI=1S/C10H9F3O2/c1-6-3-7(2)5-8(4-6)15-9(14)10(11,12)13/h3-5H,1-2H3
InChIKeyCDSQTRNMTYWKEC-UHFFFAOYSA-N
MW218.17 g/mol
LogP2.77
Rot. Bonds1

About (3,5-dimethylphenyl) 2,2,2-trifluoroacetate

(3,5-dimethylphenyl) 2,2,2-trifluoroacetate (PubChem CID 532410) has the molecular formula C10H9F3O2 and a molecular weight of 218.17 g/mol. Its IUPAC name is (3,5-dimethylphenyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) 2,2,2-trifluoroacetate
PubChem CID532410
Molecular FormulaC10H9F3O2
Molecular Weight218.17 g/mol
Exact Mass218.06
IUPAC Name(3,5-dimethylphenyl) 2,2,2-trifluoroacetate
SMILESCc1cc(C)cc(OC(=O)C(F)(F)F)c1
InChIInChI=1S/C10H9F3O2/c1-6-3-7(2)5-8(4-6)15-9(14)10(11,12)13/h3-5H,1-2H3
InChIKeyCDSQTRNMTYWKEC-UHFFFAOYSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.17
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl) 2,2,2-trifluoroacetate?
The IUPAC name of (3,5-dimethylphenyl) 2,2,2-trifluoroacetate (CID 532410) is (3,5-dimethylphenyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (3,5-dimethylphenyl) 2,2,2-trifluoroacetate?
The canonical SMILES for (3,5-dimethylphenyl) 2,2,2-trifluoroacetate is Cc1cc(C)cc(OC(=O)C(F)(F)F)c1.
What is the InChIKey of (3,5-dimethylphenyl) 2,2,2-trifluoroacetate?
The InChIKey is CDSQTRNMTYWKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O2/c1-6-3-7(2)5-8(4-6)15-9(14)10(11,12)13/h3-5H,1-2H3.
What are the key properties of (3,5-dimethylphenyl) 2,2,2-trifluoroacetate?
(3,5-dimethylphenyl) 2,2,2-trifluoroacetate has a molecular weight of 218.17 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 532410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).