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

C14H17F3O2 — CID 59148809

IUPAC[3-methyl-5-(trifluoromethyl)phenyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1cc(C)cc(C(F)(F)F)c1
InChIInChI=1S/C14H17F3O2/c1-5-13(3,4)12(18)19-11-7-9(2)6-10(8-11)14(15,16)17/h6-8H,5H2,1-4H3
InChIKeyGKUJSPNLFFVEKD-UHFFFAOYSA-N
MW274.28 g/mol
LogP4.36
Rot. Bonds3

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

[3-methyl-5-(trifluoromethyl)phenyl] 2,2-dimethylbutanoate (PubChem CID 59148809) has the molecular formula C14H17F3O2 and a molecular weight of 274.28 g/mol. Its IUPAC name is [3-methyl-5-(trifluoromethyl)phenyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[3-methyl-5-(trifluoromethyl)phenyl] 2,2-dimethylbutanoate
PubChem CID59148809
Molecular FormulaC14H17F3O2
Molecular Weight274.28 g/mol
Exact Mass274.12
IUPAC Name[3-methyl-5-(trifluoromethyl)phenyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1cc(C)cc(C(F)(F)F)c1
InChIInChI=1S/C14H17F3O2/c1-5-13(3,4)12(18)19-11-7-9(2)6-10(8-11)14(15,16)17/h6-8H,5H2,1-4H3
InChIKeyGKUJSPNLFFVEKD-UHFFFAOYSA-N
XLogP4.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 54.36
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-methyl-5-(trifluoromethyl)phenyl] 2,2-dimethylbutanoate?
The IUPAC name of [3-methyl-5-(trifluoromethyl)phenyl] 2,2-dimethylbutanoate (CID 59148809) is [3-methyl-5-(trifluoromethyl)phenyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [3-methyl-5-(trifluoromethyl)phenyl] 2,2-dimethylbutanoate?
The canonical SMILES for [3-methyl-5-(trifluoromethyl)phenyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)Oc1cc(C)cc(C(F)(F)F)c1.
What is the InChIKey of [3-methyl-5-(trifluoromethyl)phenyl] 2,2-dimethylbutanoate?
The InChIKey is GKUJSPNLFFVEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O2/c1-5-13(3,4)12(18)19-11-7-9(2)6-10(8-11)14(15,16)17/h6-8H,5H2,1-4H3.
What are the key properties of [3-methyl-5-(trifluoromethyl)phenyl] 2,2-dimethylbutanoate?
[3-methyl-5-(trifluoromethyl)phenyl] 2,2-dimethylbutanoate has a molecular weight of 274.28 g/mol, XLogP of 4.36, 3 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] 2,2-dimethylbutanoate is sourced from PubChem (CID 59148809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).