4-deuterio-2-(trideuteriomethyl)phenol

C7H8O — CID 87810024

IUPAC4-deuterio-2-(trideuteriomethyl)phenol
SMILES[2H]c1ccc(O)c(C([2H])([2H])[2H])c1
InChIInChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3/i1D3,2D
InChIKeyQWVGKYWNOKOFNN-MZCSYVLQSA-N
MW112.16 g/mol
LogP1.70
Rot. Bonds1

About 4-deuterio-2-(trideuteriomethyl)phenol

4-deuterio-2-(trideuteriomethyl)phenol (PubChem CID 87810024) has the molecular formula C7H8O and a molecular weight of 112.16 g/mol. Its IUPAC name is 4-deuterio-2-(trideuteriomethyl)phenol.

Molecular Properties

Compound Name4-deuterio-2-(trideuteriomethyl)phenol
PubChem CID87810024
Molecular FormulaC7H8O
Molecular Weight112.16 g/mol
Exact Mass112.08
IUPAC Name4-deuterio-2-(trideuteriomethyl)phenol
SMILES[2H]c1ccc(O)c(C([2H])([2H])[2H])c1
InChIInChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3/i1D3,2D
InChIKeyQWVGKYWNOKOFNN-MZCSYVLQSA-N
XLogP1.70
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.16
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-deuterio-2-(trideuteriomethyl)phenol?
The IUPAC name of 4-deuterio-2-(trideuteriomethyl)phenol (CID 87810024) is 4-deuterio-2-(trideuteriomethyl)phenol.
What is the SMILES notation for 4-deuterio-2-(trideuteriomethyl)phenol?
The canonical SMILES for 4-deuterio-2-(trideuteriomethyl)phenol is [2H]c1ccc(O)c(C([2H])([2H])[2H])c1.
What is the InChIKey of 4-deuterio-2-(trideuteriomethyl)phenol?
The InChIKey is QWVGKYWNOKOFNN-MZCSYVLQSA-N. The full InChI is InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3/i1D3,2D.
What are the key properties of 4-deuterio-2-(trideuteriomethyl)phenol?
4-deuterio-2-(trideuteriomethyl)phenol has a molecular weight of 112.16 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-deuterio-2-(trideuteriomethyl)phenol is sourced from PubChem (CID 87810024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).