4,4,4-trifluoro-2-(hydroxymethyl)-2-propylbutane-1,3-diol

C8H15F3O3 — CID 15021953

IUPAC4,4,4-trifluoro-2-(hydroxymethyl)-2-propylbutane-1,3-diol
SMILESCCCC(CO)(CO)C(O)C(F)(F)F
InChIInChI=1S/C8H15F3O3/c1-2-3-7(4-12,5-13)6(14)8(9,10)11/h6,12-14H,2-5H2,1H3
InChIKeyPEPJYRMAZGOCGS-UHFFFAOYSA-N
MW216.20 g/mol
LogP0.68
Rot. Bonds5

About 4,4,4-trifluoro-2-(hydroxymethyl)-2-propylbutane-1,3-diol

4,4,4-trifluoro-2-(hydroxymethyl)-2-propylbutane-1,3-diol (PubChem CID 15021953) has the molecular formula C8H15F3O3 and a molecular weight of 216.20 g/mol. Its IUPAC name is 4,4,4-trifluoro-2-(hydroxymethyl)-2-propylbutane-1,3-diol.

Molecular Properties

Compound Name4,4,4-trifluoro-2-(hydroxymethyl)-2-propylbutane-1,3-diol
PubChem CID15021953
Molecular FormulaC8H15F3O3
Molecular Weight216.20 g/mol
Exact Mass216.10
IUPAC Name4,4,4-trifluoro-2-(hydroxymethyl)-2-propylbutane-1,3-diol
SMILESCCCC(CO)(CO)C(O)C(F)(F)F
InChIInChI=1S/C8H15F3O3/c1-2-3-7(4-12,5-13)6(14)8(9,10)11/h6,12-14H,2-5H2,1H3
InChIKeyPEPJYRMAZGOCGS-UHFFFAOYSA-N
XLogP0.68
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-2-(hydroxymethyl)-2-propylbutane-1,3-diol?
The IUPAC name of 4,4,4-trifluoro-2-(hydroxymethyl)-2-propylbutane-1,3-diol (CID 15021953) is 4,4,4-trifluoro-2-(hydroxymethyl)-2-propylbutane-1,3-diol.
What is the SMILES notation for 4,4,4-trifluoro-2-(hydroxymethyl)-2-propylbutane-1,3-diol?
The canonical SMILES for 4,4,4-trifluoro-2-(hydroxymethyl)-2-propylbutane-1,3-diol is CCCC(CO)(CO)C(O)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-2-(hydroxymethyl)-2-propylbutane-1,3-diol?
The InChIKey is PEPJYRMAZGOCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3O3/c1-2-3-7(4-12,5-13)6(14)8(9,10)11/h6,12-14H,2-5H2,1H3.
What are the key properties of 4,4,4-trifluoro-2-(hydroxymethyl)-2-propylbutane-1,3-diol?
4,4,4-trifluoro-2-(hydroxymethyl)-2-propylbutane-1,3-diol has a molecular weight of 216.20 g/mol, XLogP of 0.68, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-2-(hydroxymethyl)-2-propylbutane-1,3-diol is sourced from PubChem (CID 15021953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).