2,2,2-trifluoroethyl 2-methyl-2-(trifluoromethyl)butanoate

C8H10F6O2 — CID 23594538

IUPAC2,2,2-trifluoroethyl 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H10F6O2/c1-3-6(2,8(12,13)14)5(15)16-4-7(9,10)11/h3-4H2,1-2H3
InChIKeyVOWHSMMRQRAUSI-UHFFFAOYSA-N
MW252.15 g/mol
LogP3.07
Rot. Bonds3

About 2,2,2-trifluoroethyl 2-methyl-2-(trifluoromethyl)butanoate

2,2,2-trifluoroethyl 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 23594538) has the molecular formula C8H10F6O2 and a molecular weight of 252.15 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID23594538
Molecular FormulaC8H10F6O2
Molecular Weight252.15 g/mol
Exact Mass252.06
IUPAC Name2,2,2-trifluoroethyl 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H10F6O2/c1-3-6(2,8(12,13)14)5(15)16-4-7(9,10)11/h3-4H2,1-2H3
InChIKeyVOWHSMMRQRAUSI-UHFFFAOYSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of 2,2,2-trifluoroethyl 2-methyl-2-(trifluoromethyl)butanoate (CID 23594538) is 2,2,2-trifluoroethyl 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OCC(F)(F)F)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is VOWHSMMRQRAUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F6O2/c1-3-6(2,8(12,13)14)5(15)16-4-7(9,10)11/h3-4H2,1-2H3.
What are the key properties of 2,2,2-trifluoroethyl 2-methyl-2-(trifluoromethyl)butanoate?
2,2,2-trifluoroethyl 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 252.15 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 23594538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).