3,3,3-trifluoro-2-(trideuteriomethyl)propane-1,2-diol

C4H7F3O2 — CID 162760770

IUPAC3,3,3-trifluoro-2-(trideuteriomethyl)propane-1,2-diol
SMILES[2H]C([2H])([2H])C(O)(CO)C(F)(F)F
InChIInChI=1S/C4H7F3O2/c1-3(9,2-8)4(5,6)7/h8-9H,2H2,1H3/i1D3
InChIKeyHHCFIFZKQHBABN-FIBGUPNXSA-N
MW147.11 g/mol
LogP0.29
Rot. Bonds2

About 3,3,3-trifluoro-2-(trideuteriomethyl)propane-1,2-diol

3,3,3-trifluoro-2-(trideuteriomethyl)propane-1,2-diol (PubChem CID 162760770) has the molecular formula C4H7F3O2 and a molecular weight of 147.11 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(trideuteriomethyl)propane-1,2-diol.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(trideuteriomethyl)propane-1,2-diol
PubChem CID162760770
Molecular FormulaC4H7F3O2
Molecular Weight147.11 g/mol
Exact Mass147.06
IUPAC Name3,3,3-trifluoro-2-(trideuteriomethyl)propane-1,2-diol
SMILES[2H]C([2H])([2H])C(O)(CO)C(F)(F)F
InChIInChI=1S/C4H7F3O2/c1-3(9,2-8)4(5,6)7/h8-9H,2H2,1H3/i1D3
InChIKeyHHCFIFZKQHBABN-FIBGUPNXSA-N
XLogP0.29
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.11
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(trideuteriomethyl)propane-1,2-diol?
The IUPAC name of 3,3,3-trifluoro-2-(trideuteriomethyl)propane-1,2-diol (CID 162760770) is 3,3,3-trifluoro-2-(trideuteriomethyl)propane-1,2-diol.
What is the SMILES notation for 3,3,3-trifluoro-2-(trideuteriomethyl)propane-1,2-diol?
The canonical SMILES for 3,3,3-trifluoro-2-(trideuteriomethyl)propane-1,2-diol is [2H]C([2H])([2H])C(O)(CO)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(trideuteriomethyl)propane-1,2-diol?
The InChIKey is HHCFIFZKQHBABN-FIBGUPNXSA-N. The full InChI is InChI=1S/C4H7F3O2/c1-3(9,2-8)4(5,6)7/h8-9H,2H2,1H3/i1D3.
What are the key properties of 3,3,3-trifluoro-2-(trideuteriomethyl)propane-1,2-diol?
3,3,3-trifluoro-2-(trideuteriomethyl)propane-1,2-diol has a molecular weight of 147.11 g/mol, XLogP of 0.29, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(trideuteriomethyl)propane-1,2-diol is sourced from PubChem (CID 162760770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).