(1,1,1-trifluoro-2-methylpropan-2-yl) 2,2-dimethylpropanoate

C9H15F3O2 — CID 130411404

IUPAC(1,1,1-trifluoro-2-methylpropan-2-yl) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC(C)(C)C(F)(F)F
InChIInChI=1S/C9H15F3O2/c1-7(2,3)6(13)14-8(4,5)9(10,11)12/h1-5H3
InChIKeyAUJGETQRHNWDLN-UHFFFAOYSA-N
MW212.21 g/mol
LogP2.92
Rot. Bonds1

About (1,1,1-trifluoro-2-methylpropan-2-yl) 2,2-dimethylpropanoate

(1,1,1-trifluoro-2-methylpropan-2-yl) 2,2-dimethylpropanoate (PubChem CID 130411404) has the molecular formula C9H15F3O2 and a molecular weight of 212.21 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(1,1,1-trifluoro-2-methylpropan-2-yl) 2,2-dimethylpropanoate
PubChem CID130411404
Molecular FormulaC9H15F3O2
Molecular Weight212.21 g/mol
Exact Mass212.10
IUPAC Name(1,1,1-trifluoro-2-methylpropan-2-yl) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC(C)(C)C(F)(F)F
InChIInChI=1S/C9H15F3O2/c1-7(2,3)6(13)14-8(4,5)9(10,11)12/h1-5H3
InChIKeyAUJGETQRHNWDLN-UHFFFAOYSA-N
XLogP2.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
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 (1,1,1-trifluoro-2-methylpropan-2-yl) 2,2-dimethylpropanoate?
The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) 2,2-dimethylpropanoate (CID 130411404) is (1,1,1-trifluoro-2-methylpropan-2-yl) 2,2-dimethylpropanoate.
What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) 2,2-dimethylpropanoate?
The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC(C)(C)C(F)(F)F.
What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) 2,2-dimethylpropanoate?
The InChIKey is AUJGETQRHNWDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O2/c1-7(2,3)6(13)14-8(4,5)9(10,11)12/h1-5H3.
What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) 2,2-dimethylpropanoate?
(1,1,1-trifluoro-2-methylpropan-2-yl) 2,2-dimethylpropanoate has a molecular weight of 212.21 g/mol, XLogP of 2.92, 1 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-methylpropan-2-yl) 2,2-dimethylpropanoate is sourced from PubChem (CID 130411404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).