ethanol;2,2,2-trifluoroacetic acid;hydrate

C4H9F3O4 — CID 18377865

IUPACethanol;2,2,2-trifluoroacetic acid;hydrate
SMILESCCO.O.O=C(O)C(F)(F)F
InChIInChI=1S/C2HF3O2.C2H6O.H2O/c3-2(4,5)1(6)7;1-2-3;/h(H,6,7);3H,2H2,1H3;1H2
InChIKeyOMFZUYSDDRXAJX-UHFFFAOYSA-N
MW178.11 g/mol
LogP-0.19
Rot. Bonds

About ethanol;2,2,2-trifluoroacetic acid;hydrate

ethanol;2,2,2-trifluoroacetic acid;hydrate (PubChem CID 18377865) has the molecular formula C4H9F3O4 and a molecular weight of 178.11 g/mol. Its IUPAC name is ethanol;2,2,2-trifluoroacetic acid;hydrate.

Molecular Properties

Compound Nameethanol;2,2,2-trifluoroacetic acid;hydrate
PubChem CID18377865
Molecular FormulaC4H9F3O4
Molecular Weight178.11 g/mol
Exact Mass178.05
IUPAC Nameethanol;2,2,2-trifluoroacetic acid;hydrate
SMILESCCO.O.O=C(O)C(F)(F)F
InChIInChI=1S/C2HF3O2.C2H6O.H2O/c3-2(4,5)1(6)7;1-2-3;/h(H,6,7);3H,2H2,1H3;1H2
InChIKeyOMFZUYSDDRXAJX-UHFFFAOYSA-N
XLogP-0.19
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.11
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

ethylazanide;2,2,2-trifluoroacetic acid
CID 158033320
N,N-diethylethanamine;2,2,2-trifluoroacetic acid;hydrate
CID 175431120
copper;2,2,2-trifluoroacetic acid;tetrahydrate
CID 175128506
pentane;2,2,2-trifluoroacetic acid
CID 161039566
butan-1-ol;2,2,2-trifluoroacetic acid
CID 87831039
N,N-dimethylethanamine;2,2,2-trifluoroacetic acid
CID 118626568
bis(propan-2-one);2,2,2-trifluoroacetic acid
CID 175331855
acetic acid;bis(2,2,2-trifluoroacetic acid)
CID 87799840
acetic acid;tris(2,2,2-trifluoroacetic acid)
CID 175705665
azane;tris(2,2,2-trifluoroacetic acid)
CID 175976837
azane;pentakis(2,2,2-trifluoroacetic acid)
CID 174693543
2,2,2-trifluoroacetic acid;trihydrofluoride
CID 171927516

Frequently Asked Questions

What is the IUPAC name of ethanol;2,2,2-trifluoroacetic acid;hydrate?
The IUPAC name of ethanol;2,2,2-trifluoroacetic acid;hydrate (CID 18377865) is ethanol;2,2,2-trifluoroacetic acid;hydrate.
What is the SMILES notation for ethanol;2,2,2-trifluoroacetic acid;hydrate?
The canonical SMILES for ethanol;2,2,2-trifluoroacetic acid;hydrate is CCO.O.O=C(O)C(F)(F)F.
What is the InChIKey of ethanol;2,2,2-trifluoroacetic acid;hydrate?
The InChIKey is OMFZUYSDDRXAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C2HF3O2.C2H6O.H2O/c3-2(4,5)1(6)7;1-2-3;/h(H,6,7);3H,2H2,1H3;1H2.
What are the key properties of ethanol;2,2,2-trifluoroacetic acid;hydrate?
ethanol;2,2,2-trifluoroacetic acid;hydrate has a molecular weight of 178.11 g/mol, XLogP of -0.19, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;2,2,2-trifluoroacetic acid;hydrate is sourced from PubChem (CID 18377865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).