3-[2-(difluoromethyl)-4-methylphenoxy]propane-1,2-diol;ethane

C13H20F2O3 — CID 143922377

IUPAC3-[2-(difluoromethyl)-4-methylphenoxy]propane-1,2-diol;ethane
SMILESCC.Cc1ccc(OCC(O)CO)c(C(F)F)c1
InChIInChI=1S/C11H14F2O3.C2H6/c1-7-2-3-10(9(4-7)11(12)13)16-6-8(15)5-14;1-2/h2-4,8,11,14-15H,5-6H2,1H3;1-2H3
InChIKeyWIEZZAWDFKPBRE-UHFFFAOYSA-N
MW262.30 g/mol
LogP2.69
Rot. Bonds5

About 3-[2-(difluoromethyl)-4-methylphenoxy]propane-1,2-diol;ethane

3-[2-(difluoromethyl)-4-methylphenoxy]propane-1,2-diol;ethane (PubChem CID 143922377) has the molecular formula C13H20F2O3 and a molecular weight of 262.30 g/mol. Its IUPAC name is 3-[2-(difluoromethyl)-4-methylphenoxy]propane-1,2-diol;ethane.

Molecular Properties

Compound Name3-[2-(difluoromethyl)-4-methylphenoxy]propane-1,2-diol;ethane
PubChem CID143922377
Molecular FormulaC13H20F2O3
Molecular Weight262.30 g/mol
Exact Mass262.14
IUPAC Name3-[2-(difluoromethyl)-4-methylphenoxy]propane-1,2-diol;ethane
SMILESCC.Cc1ccc(OCC(O)CO)c(C(F)F)c1
InChIInChI=1S/C11H14F2O3.C2H6/c1-7-2-3-10(9(4-7)11(12)13)16-6-8(15)5-14;1-2/h2-4,8,11,14-15H,5-6H2,1H3;1-2H3
InChIKeyWIEZZAWDFKPBRE-UHFFFAOYSA-N
XLogP2.69
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethyl)-4-methylphenoxy]propane-1,2-diol;ethane?
The IUPAC name of 3-[2-(difluoromethyl)-4-methylphenoxy]propane-1,2-diol;ethane (CID 143922377) is 3-[2-(difluoromethyl)-4-methylphenoxy]propane-1,2-diol;ethane.
What is the SMILES notation for 3-[2-(difluoromethyl)-4-methylphenoxy]propane-1,2-diol;ethane?
The canonical SMILES for 3-[2-(difluoromethyl)-4-methylphenoxy]propane-1,2-diol;ethane is CC.Cc1ccc(OCC(O)CO)c(C(F)F)c1.
What is the InChIKey of 3-[2-(difluoromethyl)-4-methylphenoxy]propane-1,2-diol;ethane?
The InChIKey is WIEZZAWDFKPBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2O3.C2H6/c1-7-2-3-10(9(4-7)11(12)13)16-6-8(15)5-14;1-2/h2-4,8,11,14-15H,5-6H2,1H3;1-2H3.
What are the key properties of 3-[2-(difluoromethyl)-4-methylphenoxy]propane-1,2-diol;ethane?
3-[2-(difluoromethyl)-4-methylphenoxy]propane-1,2-diol;ethane has a molecular weight of 262.30 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethyl)-4-methylphenoxy]propane-1,2-diol;ethane is sourced from PubChem (CID 143922377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).