Water TFA acetonitrile

C4H6F3NO3 — CID 22145617

IUPACacetonitrile;2,2,2-trifluoroacetic acid;hydrate
SMILESCC#N.C(=O)(C(F)(F)F)O.O
InChIInChI=1S/C2HF3O2.C2H3N.H2O/c3-2(4,5)1(6)7;1-2-3;/h(H,6,7);1H3;1H2
InChIKeyGLRAHDCHUZLKKC-UHFFFAOYSA-N
MW173.09 g/mol
LogP—
Rot. Bonds

About Water TFA acetonitrile

Water TFA acetonitrile (PubChem CID 22145617) has the molecular formula C4H6F3NO3 and a molecular weight of 173.09 g/mol. Its IUPAC name is acetonitrile;2,2,2-trifluoroacetic acid;hydrate.

Molecular Properties

Compound NameWater TFA acetonitrile
PubChem CID22145617
Molecular FormulaC4H6F3NO3
Molecular Weight173.09 g/mol
Exact Mass173.03
IUPAC Nameacetonitrile;2,2,2-trifluoroacetic acid;hydrate
SMILESCC#N.C(=O)(C(F)(F)F)O.O
InChIInChI=1S/C2HF3O2.C2H3N.H2O/c3-2(4,5)1(6)7;1-2-3;/h(H,6,7);1H3;1H2
InChIKeyGLRAHDCHUZLKKC-UHFFFAOYSA-N
XLogP—
TPSA62.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms11
Complexity113

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of Water TFA acetonitrile?
The IUPAC name of Water TFA acetonitrile (CID 22145617) is acetonitrile;2,2,2-trifluoroacetic acid;hydrate.
What is the SMILES notation for Water TFA acetonitrile?
The canonical SMILES for Water TFA acetonitrile is CC#N.C(=O)(C(F)(F)F)O.O.
What is the InChIKey of Water TFA acetonitrile?
The InChIKey is GLRAHDCHUZLKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C2HF3O2.C2H3N.H2O/c3-2(4,5)1(6)7;1-2-3;/h(H,6,7);1H3;1H2.
What are the key properties of Water TFA acetonitrile?
Water TFA acetonitrile has a molecular weight of 173.09 g/mol, XLogP of not available, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Water TFA acetonitrile is sourced from PubChem (CID 22145617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).