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

C10H9F3O2 — CID 12577274

IUPAC(2,5-dimethylphenyl) 2,2,2-trifluoroacetate
SMILESCc1ccc(C)c(OC(=O)C(F)(F)F)c1
InChIInChI=1S/C10H9F3O2/c1-6-3-4-7(2)8(5-6)15-9(14)10(11,12)13/h3-5H,1-2H3
InChIKeyIBFAGZLTLIKNMS-UHFFFAOYSA-N
MW218.17 g/mol
LogP2.77
Rot. Bonds1

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

(2,5-dimethylphenyl) 2,2,2-trifluoroacetate (PubChem CID 12577274) has the molecular formula C10H9F3O2 and a molecular weight of 218.17 g/mol. Its IUPAC name is (2,5-dimethylphenyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2,5-dimethylphenyl) 2,2,2-trifluoroacetate
PubChem CID12577274
Molecular FormulaC10H9F3O2
Molecular Weight218.17 g/mol
Exact Mass218.06
IUPAC Name(2,5-dimethylphenyl) 2,2,2-trifluoroacetate
SMILESCc1ccc(C)c(OC(=O)C(F)(F)F)c1
InChIInChI=1S/C10H9F3O2/c1-6-3-4-7(2)8(5-6)15-9(14)10(11,12)13/h3-5H,1-2H3
InChIKeyIBFAGZLTLIKNMS-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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Related Compounds

Coumarin
CID 323
4-Methylphenyl acetate
CID 8797
Carvacryl acetate
CID 80792
Thymol acetate
CID 68252
o-Cresyl acetate
CID 10778
4-Methylcoumarin
CID 11833
Methylcoumarin (mixed isomers)
CID 17130
Cresatin
CID 67406
p-TOLYL ISOBUTYRATE
CID 7685
o-TOLYL ISOBUTYRATE
CID 61954
4-Ethenylphenyl acetate
CID 75821
7-Methylcoumarin
CID 17131

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl) 2,2,2-trifluoroacetate?
The IUPAC name of (2,5-dimethylphenyl) 2,2,2-trifluoroacetate (CID 12577274) is (2,5-dimethylphenyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (2,5-dimethylphenyl) 2,2,2-trifluoroacetate?
The canonical SMILES for (2,5-dimethylphenyl) 2,2,2-trifluoroacetate is Cc1ccc(C)c(OC(=O)C(F)(F)F)c1.
What is the InChIKey of (2,5-dimethylphenyl) 2,2,2-trifluoroacetate?
The InChIKey is IBFAGZLTLIKNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O2/c1-6-3-4-7(2)8(5-6)15-9(14)10(11,12)13/h3-5H,1-2H3.
What are the key properties of (2,5-dimethylphenyl) 2,2,2-trifluoroacetate?
(2,5-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 (2,5-dimethylphenyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 12577274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).