(1,1,1-trifluoro-2-methylpentan-2-yl) acetate

C8H13F3O2 — CID 147726803

IUPAC(1,1,1-trifluoro-2-methylpentan-2-yl) acetate
SMILESCCCC(C)(OC(C)=O)C(F)(F)F
InChIInChI=1S/C8H13F3O2/c1-4-5-7(3,8(9,10)11)13-6(2)12/h4-5H2,1-3H3
InChIKeyGXQNJSATWMGPMD-UHFFFAOYSA-N
MW198.18 g/mol
LogP2.67
Rot. Bonds3

About (1,1,1-trifluoro-2-methylpentan-2-yl) acetate

(1,1,1-trifluoro-2-methylpentan-2-yl) acetate (PubChem CID 147726803) has the molecular formula C8H13F3O2 and a molecular weight of 198.18 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpentan-2-yl) acetate.

Molecular Properties

Compound Name(1,1,1-trifluoro-2-methylpentan-2-yl) acetate
PubChem CID147726803
Molecular FormulaC8H13F3O2
Molecular Weight198.18 g/mol
Exact Mass198.09
IUPAC Name(1,1,1-trifluoro-2-methylpentan-2-yl) acetate
SMILESCCCC(C)(OC(C)=O)C(F)(F)F
InChIInChI=1S/C8H13F3O2/c1-4-5-7(3,8(9,10)11)13-6(2)12/h4-5H2,1-3H3
InChIKeyGXQNJSATWMGPMD-UHFFFAOYSA-N
XLogP2.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1,1,1-trifluoro-2-methylpentan-2-yl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpentan-2-yl) acetate?
The IUPAC name of (1,1,1-trifluoro-2-methylpentan-2-yl) acetate (CID 147726803) is (1,1,1-trifluoro-2-methylpentan-2-yl) acetate.
What is the SMILES notation for (1,1,1-trifluoro-2-methylpentan-2-yl) acetate?
The canonical SMILES for (1,1,1-trifluoro-2-methylpentan-2-yl) acetate is CCCC(C)(OC(C)=O)C(F)(F)F.
What is the InChIKey of (1,1,1-trifluoro-2-methylpentan-2-yl) acetate?
The InChIKey is GXQNJSATWMGPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O2/c1-4-5-7(3,8(9,10)11)13-6(2)12/h4-5H2,1-3H3.
What are the key properties of (1,1,1-trifluoro-2-methylpentan-2-yl) acetate?
(1,1,1-trifluoro-2-methylpentan-2-yl) acetate has a molecular weight of 198.18 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-2-methylpentan-2-yl) acetate is sourced from PubChem (CID 147726803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).