2-(hydroxymethyl)-2-(trifluoromethyl)butane-1,4-diol

C6H11F3O3 — CID 21297508

IUPAC2-(hydroxymethyl)-2-(trifluoromethyl)butane-1,4-diol
SMILESOCCC(CO)(CO)C(F)(F)F
InChIInChI=1S/C6H11F3O3/c7-6(8,9)5(3-11,4-12)1-2-10/h10-12H,1-4H2
InChIKeyHUGCHULIFJSFIL-UHFFFAOYSA-N
MW188.14 g/mol
LogP-0.10
Rot. Bonds4

About 2-(hydroxymethyl)-2-(trifluoromethyl)butane-1,4-diol

2-(hydroxymethyl)-2-(trifluoromethyl)butane-1,4-diol (PubChem CID 21297508) has the molecular formula C6H11F3O3 and a molecular weight of 188.14 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-(trifluoromethyl)butane-1,4-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-(trifluoromethyl)butane-1,4-diol
PubChem CID21297508
Molecular FormulaC6H11F3O3
Molecular Weight188.14 g/mol
Exact Mass188.07
IUPAC Name2-(hydroxymethyl)-2-(trifluoromethyl)butane-1,4-diol
SMILESOCCC(CO)(CO)C(F)(F)F
InChIInChI=1S/C6H11F3O3/c7-6(8,9)5(3-11,4-12)1-2-10/h10-12H,1-4H2
InChIKeyHUGCHULIFJSFIL-UHFFFAOYSA-N
XLogP-0.10
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.14
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-(trifluoromethyl)butane-1,4-diol?
The IUPAC name of 2-(hydroxymethyl)-2-(trifluoromethyl)butane-1,4-diol (CID 21297508) is 2-(hydroxymethyl)-2-(trifluoromethyl)butane-1,4-diol.
What is the SMILES notation for 2-(hydroxymethyl)-2-(trifluoromethyl)butane-1,4-diol?
The canonical SMILES for 2-(hydroxymethyl)-2-(trifluoromethyl)butane-1,4-diol is OCCC(CO)(CO)C(F)(F)F.
What is the InChIKey of 2-(hydroxymethyl)-2-(trifluoromethyl)butane-1,4-diol?
The InChIKey is HUGCHULIFJSFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3O3/c7-6(8,9)5(3-11,4-12)1-2-10/h10-12H,1-4H2.
What are the key properties of 2-(hydroxymethyl)-2-(trifluoromethyl)butane-1,4-diol?
2-(hydroxymethyl)-2-(trifluoromethyl)butane-1,4-diol has a molecular weight of 188.14 g/mol, XLogP of -0.10, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-(trifluoromethyl)butane-1,4-diol is sourced from PubChem (CID 21297508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).