3-[4-methyl-3-(trifluoromethyl)phenoxy]propane-1,2-diol

C11H13F3O3 — CID 70644511

IUPAC3-[4-methyl-3-(trifluoromethyl)phenoxy]propane-1,2-diol
SMILESCc1ccc(OCC(O)CO)cc1C(F)(F)F
InChIInChI=1S/C11H13F3O3/c1-7-2-3-9(17-6-8(16)5-15)4-10(7)11(12,13)14/h2-4,8,15-16H,5-6H2,1H3
InChIKeySMZOTLDDDFNXLD-UHFFFAOYSA-N
MW250.22 g/mol
LogP1.75
Rot. Bonds4

About 3-[4-methyl-3-(trifluoromethyl)phenoxy]propane-1,2-diol

3-[4-methyl-3-(trifluoromethyl)phenoxy]propane-1,2-diol (PubChem CID 70644511) has the molecular formula C11H13F3O3 and a molecular weight of 250.22 g/mol. Its IUPAC name is 3-[4-methyl-3-(trifluoromethyl)phenoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-methyl-3-(trifluoromethyl)phenoxy]propane-1,2-diol
PubChem CID70644511
Molecular FormulaC11H13F3O3
Molecular Weight250.22 g/mol
Exact Mass250.08
IUPAC Name3-[4-methyl-3-(trifluoromethyl)phenoxy]propane-1,2-diol
SMILESCc1ccc(OCC(O)CO)cc1C(F)(F)F
InChIInChI=1S/C11H13F3O3/c1-7-2-3-9(17-6-8(16)5-15)4-10(7)11(12,13)14/h2-4,8,15-16H,5-6H2,1H3
InChIKeySMZOTLDDDFNXLD-UHFFFAOYSA-N
XLogP1.75
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-3-(trifluoromethyl)phenoxy]propane-1,2-diol?
The IUPAC name of 3-[4-methyl-3-(trifluoromethyl)phenoxy]propane-1,2-diol (CID 70644511) is 3-[4-methyl-3-(trifluoromethyl)phenoxy]propane-1,2-diol.
What is the SMILES notation for 3-[4-methyl-3-(trifluoromethyl)phenoxy]propane-1,2-diol?
The canonical SMILES for 3-[4-methyl-3-(trifluoromethyl)phenoxy]propane-1,2-diol is Cc1ccc(OCC(O)CO)cc1C(F)(F)F.
What is the InChIKey of 3-[4-methyl-3-(trifluoromethyl)phenoxy]propane-1,2-diol?
The InChIKey is SMZOTLDDDFNXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O3/c1-7-2-3-9(17-6-8(16)5-15)4-10(7)11(12,13)14/h2-4,8,15-16H,5-6H2,1H3.
What are the key properties of 3-[4-methyl-3-(trifluoromethyl)phenoxy]propane-1,2-diol?
3-[4-methyl-3-(trifluoromethyl)phenoxy]propane-1,2-diol has a molecular weight of 250.22 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-3-(trifluoromethyl)phenoxy]propane-1,2-diol is sourced from PubChem (CID 70644511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).