tert-butyl 2-(trifluoromethyl)butanoate

C9H15F3O2 — CID 23571831

IUPACtert-butyl 2-(trifluoromethyl)butanoate
SMILESCCC(C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C9H15F3O2/c1-5-6(9(10,11)12)7(13)14-8(2,3)4/h6H,5H2,1-4H3
InChIKeyBAYZIPSQAUBPTA-UHFFFAOYSA-N
MW212.21 g/mol
LogP2.92
Rot. Bonds2

About tert-butyl 2-(trifluoromethyl)butanoate

tert-butyl 2-(trifluoromethyl)butanoate (PubChem CID 23571831) has the molecular formula C9H15F3O2 and a molecular weight of 212.21 g/mol. Its IUPAC name is tert-butyl 2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Nametert-butyl 2-(trifluoromethyl)butanoate
PubChem CID23571831
Molecular FormulaC9H15F3O2
Molecular Weight212.21 g/mol
Exact Mass212.10
IUPAC Nametert-butyl 2-(trifluoromethyl)butanoate
SMILESCCC(C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C9H15F3O2/c1-5-6(9(10,11)12)7(13)14-8(2,3)4/h6H,5H2,1-4H3
InChIKeyBAYZIPSQAUBPTA-UHFFFAOYSA-N
XLogP2.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(trifluoromethyl)butanoate?
The IUPAC name of tert-butyl 2-(trifluoromethyl)butanoate (CID 23571831) is tert-butyl 2-(trifluoromethyl)butanoate.
What is the SMILES notation for tert-butyl 2-(trifluoromethyl)butanoate?
The canonical SMILES for tert-butyl 2-(trifluoromethyl)butanoate is CCC(C(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of tert-butyl 2-(trifluoromethyl)butanoate?
The InChIKey is BAYZIPSQAUBPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O2/c1-5-6(9(10,11)12)7(13)14-8(2,3)4/h6H,5H2,1-4H3.
What are the key properties of tert-butyl 2-(trifluoromethyl)butanoate?
tert-butyl 2-(trifluoromethyl)butanoate has a molecular weight of 212.21 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(trifluoromethyl)butanoate is sourced from PubChem (CID 23571831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).