2,2,2-trifluoroethanol;hydrate

C2H5F3O2 — CID 87521027

IUPAC2,2,2-trifluoroethanol;hydrate
SMILESO.OCC(F)(F)F
InChIInChI=1S/C2H3F3O.H2O/c3-2(4,5)1-6;/h6H,1H2;1H2
InChIKeyZZUYEGMKIIREEE-UHFFFAOYSA-N
MW118.05 g/mol
LogP-0.28
Rot. Bonds

About 2,2,2-trifluoroethanol;hydrate

2,2,2-trifluoroethanol;hydrate (PubChem CID 87521027) has the molecular formula C2H5F3O2 and a molecular weight of 118.05 g/mol. Its IUPAC name is 2,2,2-trifluoroethanol;hydrate.

Molecular Properties

Compound Name2,2,2-trifluoroethanol;hydrate
PubChem CID87521027
Molecular FormulaC2H5F3O2
Molecular Weight118.05 g/mol
Exact Mass118.02
IUPAC Name2,2,2-trifluoroethanol;hydrate
SMILESO.OCC(F)(F)F
InChIInChI=1S/C2H3F3O.H2O/c3-2(4,5)1-6;/h6H,1H2;1H2
InChIKeyZZUYEGMKIIREEE-UHFFFAOYSA-N
XLogP-0.28
TPSA51.73 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.05
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethanol;hydrate?
The IUPAC name of 2,2,2-trifluoroethanol;hydrate (CID 87521027) is 2,2,2-trifluoroethanol;hydrate.
What is the SMILES notation for 2,2,2-trifluoroethanol;hydrate?
The canonical SMILES for 2,2,2-trifluoroethanol;hydrate is O.OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethanol;hydrate?
The InChIKey is ZZUYEGMKIIREEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3F3O.H2O/c3-2(4,5)1-6;/h6H,1H2;1H2.
What are the key properties of 2,2,2-trifluoroethanol;hydrate?
2,2,2-trifluoroethanol;hydrate has a molecular weight of 118.05 g/mol, XLogP of -0.28, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethanol;hydrate is sourced from PubChem (CID 87521027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).