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

C6H5F6NO4 — CID 162064133

IUPACacetonitrile;bis(2,2,2-trifluoroacetic acid)
SMILESCC#N.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
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
LogP1.80
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.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/2C2HF3O2.C2H3N/c2*3-2(4,5)1(6)7;1-2-3/h2*(H,6,7);1H3
InChIKeyZAFQHMFHEMVQEB-UHFFFAOYSA-N
XLogP1.80
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.10
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

acetonitrile;methanol;2,2,2-trifluoroacetic acid;hydrate
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acetonitrile;2-methylbutane;propan-2-ol;2,2,2-trifluoroacetic acid
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copper;2,2,2-trifluoroacetic acid;tetrahydrate
CID 175128506
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
CID 85392225
CID 85392225
erbium;tris(2,2,2-trifluoroacetic acid)
CID 118855690
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
sulfanium 2,2,2-trifluoroacetic acid
CID 158048002

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.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
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 1.80, 0 rotatable bonds, 2 hydrogen bond donors, and 3 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).