(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) acetate;(1,1,1-trifluoro-2-methylpropan-2-yl) acetate

C12H15F9O4 — CID 160602540

IUPAC(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) acetate;(1,1,1-trifluoro-2-methylpropan-2-yl) acetate
SMILESCC(=O)OC(C)(C(F)(F)F)C(F)(F)F.CC(=O)OC(C)(C)C(F)(F)F
InChIInChI=1S/C6H6F6O2.C6H9F3O2/c1-3(13)14-4(2,5(7,8)9)6(10,11)12;1-4(10)11-5(2,3)6(7,8)9/h1-2H3;1-3H3
InChIKeyRELWWIGXORFOQU-UHFFFAOYSA-N
MW394.23 g/mol
LogP4.32
Rot. Bonds2

About (1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) acetate;(1,1,1-trifluoro-2-methylpropan-2-yl) acetate

(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) acetate;(1,1,1-trifluoro-2-methylpropan-2-yl) acetate (PubChem CID 160602540) has the molecular formula C12H15F9O4 and a molecular weight of 394.23 g/mol. Its IUPAC name is (1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) acetate;(1,1,1-trifluoro-2-methylpropan-2-yl) acetate.

Molecular Properties

Compound Name(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) acetate;(1,1,1-trifluoro-2-methylpropan-2-yl) acetate
PubChem CID160602540
Molecular FormulaC12H15F9O4
Molecular Weight394.23 g/mol
Exact Mass394.08
IUPAC Name(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) acetate;(1,1,1-trifluoro-2-methylpropan-2-yl) acetate
SMILESCC(=O)OC(C)(C(F)(F)F)C(F)(F)F.CC(=O)OC(C)(C)C(F)(F)F
InChIInChI=1S/C6H6F6O2.C6H9F3O2/c1-3(13)14-4(2,5(7,8)9)6(10,11)12;1-4(10)11-5(2,3)6(7,8)9/h1-2H3;1-3H3
InChIKeyRELWWIGXORFOQU-UHFFFAOYSA-N
XLogP4.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.23
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) acetate;(1,1,1-trifluoro-2-methylpropan-2-yl) acetate?
The IUPAC name of (1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) acetate;(1,1,1-trifluoro-2-methylpropan-2-yl) acetate (CID 160602540) is (1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) acetate;(1,1,1-trifluoro-2-methylpropan-2-yl) acetate.
What is the SMILES notation for (1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) acetate;(1,1,1-trifluoro-2-methylpropan-2-yl) acetate?
The canonical SMILES for (1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) acetate;(1,1,1-trifluoro-2-methylpropan-2-yl) acetate is CC(=O)OC(C)(C(F)(F)F)C(F)(F)F.CC(=O)OC(C)(C)C(F)(F)F.
What is the InChIKey of (1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) acetate;(1,1,1-trifluoro-2-methylpropan-2-yl) acetate?
The InChIKey is RELWWIGXORFOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F6O2.C6H9F3O2/c1-3(13)14-4(2,5(7,8)9)6(10,11)12;1-4(10)11-5(2,3)6(7,8)9/h1-2H3;1-3H3.
What are the key properties of (1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) acetate;(1,1,1-trifluoro-2-methylpropan-2-yl) acetate?
(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) acetate;(1,1,1-trifluoro-2-methylpropan-2-yl) acetate has a molecular weight of 394.23 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) acetate;(1,1,1-trifluoro-2-methylpropan-2-yl) acetate is sourced from PubChem (CID 160602540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).