[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2-(hydroxymethyl)-2-methylbutanoate

C10H14F6O4 — CID 59217548

IUPAC[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2-(hydroxymethyl)-2-methylbutanoate
SMILESCCC(C)(CO)C(=O)OCC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H14F6O4/c1-3-7(2,4-17)6(18)20-5-8(19,9(11,12)13)10(14,15)16/h17,19H,3-5H2,1-2H3
InChIKeyKBSBXXTYZHDLRM-UHFFFAOYSA-N
MW312.21 g/mol
LogP1.79
Rot. Bonds5

About [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2-(hydroxymethyl)-2-methylbutanoate

[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2-(hydroxymethyl)-2-methylbutanoate (PubChem CID 59217548) has the molecular formula C10H14F6O4 and a molecular weight of 312.21 g/mol. Its IUPAC name is [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2-(hydroxymethyl)-2-methylbutanoate.

Molecular Properties

Compound Name[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2-(hydroxymethyl)-2-methylbutanoate
PubChem CID59217548
Molecular FormulaC10H14F6O4
Molecular Weight312.21 g/mol
Exact Mass312.08
IUPAC Name[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2-(hydroxymethyl)-2-methylbutanoate
SMILESCCC(C)(CO)C(=O)OCC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H14F6O4/c1-3-7(2,4-17)6(18)20-5-8(19,9(11,12)13)10(14,15)16/h17,19H,3-5H2,1-2H3
InChIKeyKBSBXXTYZHDLRM-UHFFFAOYSA-N
XLogP1.79
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2-(hydroxymethyl)-2-methylbutanoate?
The IUPAC name of [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2-(hydroxymethyl)-2-methylbutanoate (CID 59217548) is [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2-(hydroxymethyl)-2-methylbutanoate.
What is the SMILES notation for [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2-(hydroxymethyl)-2-methylbutanoate?
The canonical SMILES for [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2-(hydroxymethyl)-2-methylbutanoate is CCC(C)(CO)C(=O)OCC(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2-(hydroxymethyl)-2-methylbutanoate?
The InChIKey is KBSBXXTYZHDLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F6O4/c1-3-7(2,4-17)6(18)20-5-8(19,9(11,12)13)10(14,15)16/h17,19H,3-5H2,1-2H3.
What are the key properties of [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2-(hydroxymethyl)-2-methylbutanoate?
[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2-(hydroxymethyl)-2-methylbutanoate has a molecular weight of 312.21 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2-(hydroxymethyl)-2-methylbutanoate is sourced from PubChem (CID 59217548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).