2-cyanoacetic acid;2,2,2-trifluoroacetic acid

C5H4F3NO4 — CID 162321479

IUPAC2-cyanoacetic acid;2,2,2-trifluoroacetic acid
SMILESN#CCC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C3H3NO2.C2HF3O2/c4-2-1-3(5)6;3-2(4,5)1(6)7/h1H2,(H,5,6);(H,6,7)
InChIKeyIFYCNDHOJSAQPM-UHFFFAOYSA-N
MW199.08 g/mol
LogP0.62
Rot. Bonds1

About 2-cyanoacetic acid;2,2,2-trifluoroacetic acid

2-cyanoacetic acid;2,2,2-trifluoroacetic acid (PubChem CID 162321479) has the molecular formula C5H4F3NO4 and a molecular weight of 199.08 g/mol. Its IUPAC name is 2-cyanoacetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-cyanoacetic acid;2,2,2-trifluoroacetic acid
PubChem CID162321479
Molecular FormulaC5H4F3NO4
Molecular Weight199.08 g/mol
Exact Mass199.01
IUPAC Name2-cyanoacetic acid;2,2,2-trifluoroacetic acid
SMILESN#CCC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C3H3NO2.C2HF3O2/c4-2-1-3(5)6;3-2(4,5)1(6)7/h1H2,(H,5,6);(H,6,7)
InChIKeyIFYCNDHOJSAQPM-UHFFFAOYSA-N
XLogP0.62
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.08
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(azanylidyne(113C)methyl)acetic acid
CID 169436842
CID 85392225
CID 85392225
acetonitrile;bis(2,2,2-trifluoroacetic acid)
CID 162064133
copper;2,2,2-trifluoroacetic acid;tetrahydrate
CID 175128506
acetonitrile;methanol;2,2,2-trifluoroacetic acid;hydrate
CID 173127305
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
ethanol;2,2,2-trifluoroacetic acid;hydrate
CID 18377865
bis(oxygen(2-));titanium(4+);2,2,2-trifluoroacetic acid
CID 157338255

Frequently Asked Questions

What is the IUPAC name of 2-cyanoacetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-cyanoacetic acid;2,2,2-trifluoroacetic acid (CID 162321479) is 2-cyanoacetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-cyanoacetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-cyanoacetic acid;2,2,2-trifluoroacetic acid is N#CCC(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-cyanoacetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is IFYCNDHOJSAQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3NO2.C2HF3O2/c4-2-1-3(5)6;3-2(4,5)1(6)7/h1H2,(H,5,6);(H,6,7).
What are the key properties of 2-cyanoacetic acid;2,2,2-trifluoroacetic acid?
2-cyanoacetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 199.08 g/mol, XLogP of 0.62, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoacetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162321479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).