(3,3,6,6-tetrafluoro-2-methylhexan-2-yl) 2,2-dimethylbutanoate

C13H22F4O2 — CID 118912389

IUPAC(3,3,6,6-tetrafluoro-2-methylhexan-2-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)(C)C(F)(F)CCC(F)F
InChIInChI=1S/C13H22F4O2/c1-6-11(2,3)10(18)19-12(4,5)13(16,17)8-7-9(14)15/h9H,6-8H2,1-5H3
InChIKeyRBEGPIZPFYKBAY-UHFFFAOYSA-N
MW286.31 g/mol
LogP4.43
Rot. Bonds7

About (3,3,6,6-tetrafluoro-2-methylhexan-2-yl) 2,2-dimethylbutanoate

(3,3,6,6-tetrafluoro-2-methylhexan-2-yl) 2,2-dimethylbutanoate (PubChem CID 118912389) has the molecular formula C13H22F4O2 and a molecular weight of 286.31 g/mol. Its IUPAC name is (3,3,6,6-tetrafluoro-2-methylhexan-2-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(3,3,6,6-tetrafluoro-2-methylhexan-2-yl) 2,2-dimethylbutanoate
PubChem CID118912389
Molecular FormulaC13H22F4O2
Molecular Weight286.31 g/mol
Exact Mass286.16
IUPAC Name(3,3,6,6-tetrafluoro-2-methylhexan-2-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)(C)C(F)(F)CCC(F)F
InChIInChI=1S/C13H22F4O2/c1-6-11(2,3)10(18)19-12(4,5)13(16,17)8-7-9(14)15/h9H,6-8H2,1-5H3
InChIKeyRBEGPIZPFYKBAY-UHFFFAOYSA-N
XLogP4.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3,3,6,6-tetrafluoro-2-methylhexan-2-yl) 2,2-dimethylbutanoate with MolForge

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Related Compounds

[4,4,4-trifluoro-2-methyl-3,3-bis(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate
CID 59310486
[4-(difluoromethyl)-3,3,5,5,5-pentafluoro-4-hydroxy-2-methylpentan-2-yl] 2,2-dimethylbutanoate
CID 58881393
(3,3-difluoro-2-methyl-4-oxo-4-propoxybutan-2-yl) 2,2-dimethylbutanoate
CID 118257805
3-methylpentan-3-yl 2,2-dimethylbutanoate
CID 22895611
1,1,1,3,3-pentafluoropropan-2-yl 2,2-dimethylbutanoate
CID 58984108
(1-fluoro-2-methylpropan-2-yl) 2,2-dimethylbutanoate;1,1,1,2,3,3-hexafluoropropan-2-ol
CID 91236073
[3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] 2,2-dimethylbutanoate
CID 58545316
[4,4,4-trifluoro-3-(trifluoromethyl)butyl] 2,2-dimethylbutanoate
CID 89179373
2,2,3,3,3-pentafluoropropyl 2,2-dimethylbutanoate
CID 59693462
2-[3-methyl-5-(trifluoromethyl)cyclohexyl]propan-2-yl 2,2-dimethylbutanoate
CID 129085446
1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;2,2,3,3,4,4,5,5-octafluoropentyl 2,2-dimethylbutanoate
CID 90775897
[2-methyl-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2,2-dimethylbutanoate
CID 58004990

Frequently Asked Questions

What is the IUPAC name of (3,3,6,6-tetrafluoro-2-methylhexan-2-yl) 2,2-dimethylbutanoate?
The IUPAC name of (3,3,6,6-tetrafluoro-2-methylhexan-2-yl) 2,2-dimethylbutanoate (CID 118912389) is (3,3,6,6-tetrafluoro-2-methylhexan-2-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (3,3,6,6-tetrafluoro-2-methylhexan-2-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (3,3,6,6-tetrafluoro-2-methylhexan-2-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)(C)C(F)(F)CCC(F)F.
What is the InChIKey of (3,3,6,6-tetrafluoro-2-methylhexan-2-yl) 2,2-dimethylbutanoate?
The InChIKey is RBEGPIZPFYKBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F4O2/c1-6-11(2,3)10(18)19-12(4,5)13(16,17)8-7-9(14)15/h9H,6-8H2,1-5H3.
What are the key properties of (3,3,6,6-tetrafluoro-2-methylhexan-2-yl) 2,2-dimethylbutanoate?
(3,3,6,6-tetrafluoro-2-methylhexan-2-yl) 2,2-dimethylbutanoate has a molecular weight of 286.31 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,6,6-tetrafluoro-2-methylhexan-2-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 118912389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).