Acetonitrile;bis(2,2,2-trifluoroacetic acid)

C6H5F6NO4 — CID 162064133

IUPACacetonitrile;bis(2,2,2-trifluoroacetic acid)
SMILESCC#N.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O
InChIInChI=1S/2C2HF3O2.C2H3N/c2*3-2(4,5)1(6)7;1-2-3/h2*(H,6,7);1H3
InChIKeyZAFQHMFHEMVQEB-UHFFFAOYSA-N
MW269.10 g/mol
LogP—
Rot. Bonds

About Acetonitrile;bis(2,2,2-trifluoroacetic acid)

Acetonitrile;bis(2,2,2-trifluoroacetic acid) (PubChem CID 162064133) has the molecular formula C6H5F6NO4 and a molecular weight of 269.10 g/mol. Its IUPAC name is acetonitrile;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameAcetonitrile;bis(2,2,2-trifluoroacetic acid)
PubChem CID162064133
Molecular FormulaC6H5F6NO4
Molecular Weight269.10 g/mol
Exact Mass269.01
IUPAC Nameacetonitrile;bis(2,2,2-trifluoroacetic acid)
SMILESCC#N.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O
InChIInChI=1S/2C2HF3O2.C2H3N/c2*3-2(4,5)1(6)7;1-2-3/h2*(H,6,7);1H3
InChIKeyZAFQHMFHEMVQEB-UHFFFAOYSA-N
XLogP—
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms17
Complexity113

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500269.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

TFA acetonitrile
CID 21924481
Bis(acetonitrile);2,2,2-trifluoroacetic acid;trioxorhenium
CID 10916976
Water TFA acetonitrile
CID 22145617
Acetonitrile;1,1,1,2,3,3-hexafluoropropan-2-ol;2,2,2-trifluoroacetic acid
CID 87262930
Propanenitrile;bis(2,2,2-trifluoroacetic acid)
CID 156117625
Acetonitrile;2,2-difluoroacetic acid
CID 158112908
Acetonitrile;silver;2,2,2-trifluoroacetic acid
CID 160262579
Propanenitrile;2,2,2-trifluoroacetic acid
CID 162209944
Acetic acid;acetonitrile;2,2,2-trifluoroacetic acid
CID 172725588
Butanenitrile;tris(2,2,2-trifluoroacetic acid)
CID 172786696
Acetonitrile;bis(2,2,2-trifluoroacetic acid);hydrate
CID 172814950
Acetic acid;acetonitrile;azane;2,2,2-trifluoroacetic acid
CID 173039474

Frequently Asked Questions

What is the IUPAC name of Acetonitrile;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of Acetonitrile;bis(2,2,2-trifluoroacetic acid) (CID 162064133) is acetonitrile;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for Acetonitrile;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for Acetonitrile;bis(2,2,2-trifluoroacetic acid) is CC#N.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O.
What is the InChIKey of Acetonitrile;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ZAFQHMFHEMVQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C2HF3O2.C2H3N/c2*3-2(4,5)1(6)7;1-2-3/h2*(H,6,7);1H3.
What are the key properties of Acetonitrile;bis(2,2,2-trifluoroacetic acid)?
Acetonitrile;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 269.10 g/mol, XLogP of not available, 0 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for Acetonitrile;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 162064133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).