[3-methyl-5-(trifluoromethyl)phenyl]methyl 2,2-dimethylbutanoate

C15H19F3O2 — CID 118912341

IUPAC[3-methyl-5-(trifluoromethyl)phenyl]methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCc1cc(C)cc(C(F)(F)F)c1
InChIInChI=1S/C15H19F3O2/c1-5-14(3,4)13(19)20-9-11-6-10(2)7-12(8-11)15(16,17)18/h6-8H,5,9H2,1-4H3
InChIKeyVGYNWCAXAHKOEE-UHFFFAOYSA-N
MW288.31 g/mol
LogP4.49
Rot. Bonds4

About [3-methyl-5-(trifluoromethyl)phenyl]methyl 2,2-dimethylbutanoate

[3-methyl-5-(trifluoromethyl)phenyl]methyl 2,2-dimethylbutanoate (PubChem CID 118912341) has the molecular formula C15H19F3O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is [3-methyl-5-(trifluoromethyl)phenyl]methyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[3-methyl-5-(trifluoromethyl)phenyl]methyl 2,2-dimethylbutanoate
PubChem CID118912341
Molecular FormulaC15H19F3O2
Molecular Weight288.31 g/mol
Exact Mass288.13
IUPAC Name[3-methyl-5-(trifluoromethyl)phenyl]methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCc1cc(C)cc(C(F)(F)F)c1
InChIInChI=1S/C15H19F3O2/c1-5-14(3,4)13(19)20-9-11-6-10(2)7-12(8-11)15(16,17)18/h6-8H,5,9H2,1-4H3
InChIKeyVGYNWCAXAHKOEE-UHFFFAOYSA-N
XLogP4.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-5-(trifluoromethyl)phenyl]methyl 2,2-dimethylbutanoate?
The IUPAC name of [3-methyl-5-(trifluoromethyl)phenyl]methyl 2,2-dimethylbutanoate (CID 118912341) is [3-methyl-5-(trifluoromethyl)phenyl]methyl 2,2-dimethylbutanoate.
What is the SMILES notation for [3-methyl-5-(trifluoromethyl)phenyl]methyl 2,2-dimethylbutanoate?
The canonical SMILES for [3-methyl-5-(trifluoromethyl)phenyl]methyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCc1cc(C)cc(C(F)(F)F)c1.
What is the InChIKey of [3-methyl-5-(trifluoromethyl)phenyl]methyl 2,2-dimethylbutanoate?
The InChIKey is VGYNWCAXAHKOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3O2/c1-5-14(3,4)13(19)20-9-11-6-10(2)7-12(8-11)15(16,17)18/h6-8H,5,9H2,1-4H3.
What are the key properties of [3-methyl-5-(trifluoromethyl)phenyl]methyl 2,2-dimethylbutanoate?
[3-methyl-5-(trifluoromethyl)phenyl]methyl 2,2-dimethylbutanoate has a molecular weight of 288.31 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-5-(trifluoromethyl)phenyl]methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 118912341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).