[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2-(hydroxymethyl)-2-methylbutanoate

C12H18F6O4 — CID 59217549

IUPAC[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2-(hydroxymethyl)-2-methylbutanoate
SMILESCCC(C)(CO)C(=O)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H18F6O4/c1-5-9(4,6-19)7(20)22-8(2,3)10(21,11(13,14)15)12(16,17)18/h19,21H,5-6H2,1-4H3
InChIKeyVAKAKOHTRHWBSU-UHFFFAOYSA-N
MW340.26 g/mol
LogP2.57
Rot. Bonds5

About [4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2-(hydroxymethyl)-2-methylbutanoate

[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2-(hydroxymethyl)-2-methylbutanoate (PubChem CID 59217549) has the molecular formula C12H18F6O4 and a molecular weight of 340.26 g/mol. Its IUPAC name is [4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2-(hydroxymethyl)-2-methylbutanoate.

Molecular Properties

Compound Name[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2-(hydroxymethyl)-2-methylbutanoate
PubChem CID59217549
Molecular FormulaC12H18F6O4
Molecular Weight340.26 g/mol
Exact Mass340.11
IUPAC Name[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2-(hydroxymethyl)-2-methylbutanoate
SMILESCCC(C)(CO)C(=O)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H18F6O4/c1-5-9(4,6-19)7(20)22-8(2,3)10(21,11(13,14)15)12(16,17)18/h19,21H,5-6H2,1-4H3
InChIKeyVAKAKOHTRHWBSU-UHFFFAOYSA-N
XLogP2.57
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2-(hydroxymethyl)-2-methylbutanoate?
The IUPAC name of [4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2-(hydroxymethyl)-2-methylbutanoate (CID 59217549) is [4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2-(hydroxymethyl)-2-methylbutanoate.
What is the SMILES notation for [4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2-(hydroxymethyl)-2-methylbutanoate?
The canonical SMILES for [4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2-(hydroxymethyl)-2-methylbutanoate is CCC(C)(CO)C(=O)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2-(hydroxymethyl)-2-methylbutanoate?
The InChIKey is VAKAKOHTRHWBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F6O4/c1-5-9(4,6-19)7(20)22-8(2,3)10(21,11(13,14)15)12(16,17)18/h19,21H,5-6H2,1-4H3.
What are the key properties of [4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2-(hydroxymethyl)-2-methylbutanoate?
[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2-(hydroxymethyl)-2-methylbutanoate has a molecular weight of 340.26 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2-(hydroxymethyl)-2-methylbutanoate is sourced from PubChem (CID 59217549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).