[4-(difluoromethyl)-3,3,5,5,5-pentafluoro-4-hydroxy-2-methylpentan-2-yl] 2,2-dimethylbutanoate

C13H19F7O3 — CID 58881393

IUPAC[4-(difluoromethyl)-3,3,5,5,5-pentafluoro-4-hydroxy-2-methylpentan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)(C)C(F)(F)C(O)(C(F)F)C(F)(F)F
InChIInChI=1S/C13H19F7O3/c1-6-9(2,3)8(21)23-10(4,5)12(16,17)11(22,7(14)15)13(18,19)20/h7,22H,6H2,1-5H3
InChIKeyLZIYWCYZVIFXBK-UHFFFAOYSA-N
MW356.28 g/mol
LogP3.94
Rot. Bonds6

About [4-(difluoromethyl)-3,3,5,5,5-pentafluoro-4-hydroxy-2-methylpentan-2-yl] 2,2-dimethylbutanoate

[4-(difluoromethyl)-3,3,5,5,5-pentafluoro-4-hydroxy-2-methylpentan-2-yl] 2,2-dimethylbutanoate (PubChem CID 58881393) has the molecular formula C13H19F7O3 and a molecular weight of 356.28 g/mol. Its IUPAC name is [4-(difluoromethyl)-3,3,5,5,5-pentafluoro-4-hydroxy-2-methylpentan-2-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[4-(difluoromethyl)-3,3,5,5,5-pentafluoro-4-hydroxy-2-methylpentan-2-yl] 2,2-dimethylbutanoate
PubChem CID58881393
Molecular FormulaC13H19F7O3
Molecular Weight356.28 g/mol
Exact Mass356.12
IUPAC Name[4-(difluoromethyl)-3,3,5,5,5-pentafluoro-4-hydroxy-2-methylpentan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)(C)C(F)(F)C(O)(C(F)F)C(F)(F)F
InChIInChI=1S/C13H19F7O3/c1-6-9(2,3)8(21)23-10(4,5)12(16,17)11(22,7(14)15)13(18,19)20/h7,22H,6H2,1-5H3
InChIKeyLZIYWCYZVIFXBK-UHFFFAOYSA-N
XLogP3.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.28
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [4-(difluoromethyl)-3,3,5,5,5-pentafluoro-4-hydroxy-2-methylpentan-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
(3,3,6,6-tetrafluoro-2-methylhexan-2-yl) 2,2-dimethylbutanoate
CID 118912389
(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
(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
[2-methyl-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2,2-dimethylbutanoate
CID 58004990
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
[4,4,4-trifluoro-3-(trifluoromethyl)butyl] 2,2-dimethylbutanoate
CID 89179373
2,2,3,3,3-pentafluoropropyl 2,2-dimethylbutanoate
CID 59693462
2-[4-(2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl 2,2-dimethylbutanoate
CID 58291384

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethyl)-3,3,5,5,5-pentafluoro-4-hydroxy-2-methylpentan-2-yl] 2,2-dimethylbutanoate?
The IUPAC name of [4-(difluoromethyl)-3,3,5,5,5-pentafluoro-4-hydroxy-2-methylpentan-2-yl] 2,2-dimethylbutanoate (CID 58881393) is [4-(difluoromethyl)-3,3,5,5,5-pentafluoro-4-hydroxy-2-methylpentan-2-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [4-(difluoromethyl)-3,3,5,5,5-pentafluoro-4-hydroxy-2-methylpentan-2-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [4-(difluoromethyl)-3,3,5,5,5-pentafluoro-4-hydroxy-2-methylpentan-2-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)(C)C(F)(F)C(O)(C(F)F)C(F)(F)F.
What is the InChIKey of [4-(difluoromethyl)-3,3,5,5,5-pentafluoro-4-hydroxy-2-methylpentan-2-yl] 2,2-dimethylbutanoate?
The InChIKey is LZIYWCYZVIFXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F7O3/c1-6-9(2,3)8(21)23-10(4,5)12(16,17)11(22,7(14)15)13(18,19)20/h7,22H,6H2,1-5H3.
What are the key properties of [4-(difluoromethyl)-3,3,5,5,5-pentafluoro-4-hydroxy-2-methylpentan-2-yl] 2,2-dimethylbutanoate?
[4-(difluoromethyl)-3,3,5,5,5-pentafluoro-4-hydroxy-2-methylpentan-2-yl] 2,2-dimethylbutanoate has a molecular weight of 356.28 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethyl)-3,3,5,5,5-pentafluoro-4-hydroxy-2-methylpentan-2-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 58881393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).