2,2,2-trifluoroethoxymethanediol

C3H5F3O3 — CID 87197703

IUPAC2,2,2-trifluoroethoxymethanediol
SMILESOC(O)OCC(F)(F)F
InChIInChI=1S/C3H5F3O3/c4-3(5,6)1-9-2(7)8/h2,7-8H,1H2
InChIKeyPLSMYZQNXWRMJV-UHFFFAOYSA-N
MW146.06 g/mol
LogP-0.17
Rot. Bonds2

About 2,2,2-trifluoroethoxymethanediol

2,2,2-trifluoroethoxymethanediol (PubChem CID 87197703) has the molecular formula C3H5F3O3 and a molecular weight of 146.06 g/mol. Its IUPAC name is 2,2,2-trifluoroethoxymethanediol.

Molecular Properties

Compound Name2,2,2-trifluoroethoxymethanediol
PubChem CID87197703
Molecular FormulaC3H5F3O3
Molecular Weight146.06 g/mol
Exact Mass146.02
IUPAC Name2,2,2-trifluoroethoxymethanediol
SMILESOC(O)OCC(F)(F)F
InChIInChI=1S/C3H5F3O3/c4-3(5,6)1-9-2(7)8/h2,7-8H,1H2
InChIKeyPLSMYZQNXWRMJV-UHFFFAOYSA-N
XLogP-0.17
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.06
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethoxymethanediol?
The IUPAC name of 2,2,2-trifluoroethoxymethanediol (CID 87197703) is 2,2,2-trifluoroethoxymethanediol.
What is the SMILES notation for 2,2,2-trifluoroethoxymethanediol?
The canonical SMILES for 2,2,2-trifluoroethoxymethanediol is OC(O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethoxymethanediol?
The InChIKey is PLSMYZQNXWRMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5F3O3/c4-3(5,6)1-9-2(7)8/h2,7-8H,1H2.
What are the key properties of 2,2,2-trifluoroethoxymethanediol?
2,2,2-trifluoroethoxymethanediol has a molecular weight of 146.06 g/mol, XLogP of -0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethoxymethanediol is sourced from PubChem (CID 87197703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).