acetonitrile;methanol;2,2,2-trifluoroacetic acid;hydrate

C5H10F3NO4 — CID 173127305

IUPACacetonitrile;methanol;2,2,2-trifluoroacetic acid;hydrate
SMILESCC#N.CO.O.O=C(O)C(F)(F)F
InChIInChI=1S/C2HF3O2.C2H3N.CH4O.H2O/c3-2(4,5)1(6)7;1-2-3;1-2;/h(H,6,7);1H3;2H,1H3;1H2
InChIKeyUWDYZSHJFCXVDZ-UHFFFAOYSA-N
MW205.13 g/mol
LogP-0.05
Rot. Bonds

About acetonitrile;methanol;2,2,2-trifluoroacetic acid;hydrate

acetonitrile;methanol;2,2,2-trifluoroacetic acid;hydrate (PubChem CID 173127305) has the molecular formula C5H10F3NO4 and a molecular weight of 205.13 g/mol. Its IUPAC name is acetonitrile;methanol;2,2,2-trifluoroacetic acid;hydrate.

Molecular Properties

Compound Nameacetonitrile;methanol;2,2,2-trifluoroacetic acid;hydrate
PubChem CID173127305
Molecular FormulaC5H10F3NO4
Molecular Weight205.13 g/mol
Exact Mass205.06
IUPAC Nameacetonitrile;methanol;2,2,2-trifluoroacetic acid;hydrate
SMILESCC#N.CO.O.O=C(O)C(F)(F)F
InChIInChI=1S/C2HF3O2.C2H3N.CH4O.H2O/c3-2(4,5)1(6)7;1-2-3;1-2;/h(H,6,7);1H3;2H,1H3;1H2
InChIKeyUWDYZSHJFCXVDZ-UHFFFAOYSA-N
XLogP-0.05
TPSA112.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.13
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;methanol;2,2,2-trifluoroacetic acid;hydrate?
The IUPAC name of acetonitrile;methanol;2,2,2-trifluoroacetic acid;hydrate (CID 173127305) is acetonitrile;methanol;2,2,2-trifluoroacetic acid;hydrate.
What is the SMILES notation for acetonitrile;methanol;2,2,2-trifluoroacetic acid;hydrate?
The canonical SMILES for acetonitrile;methanol;2,2,2-trifluoroacetic acid;hydrate is CC#N.CO.O.O=C(O)C(F)(F)F.
What is the InChIKey of acetonitrile;methanol;2,2,2-trifluoroacetic acid;hydrate?
The InChIKey is UWDYZSHJFCXVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2HF3O2.C2H3N.CH4O.H2O/c3-2(4,5)1(6)7;1-2-3;1-2;/h(H,6,7);1H3;2H,1H3;1H2.
What are the key properties of acetonitrile;methanol;2,2,2-trifluoroacetic acid;hydrate?
acetonitrile;methanol;2,2,2-trifluoroacetic acid;hydrate has a molecular weight of 205.13 g/mol, XLogP of -0.05, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;methanol;2,2,2-trifluoroacetic acid;hydrate is sourced from PubChem (CID 173127305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).