butanenitrile;tris(2,2,2-trifluoroacetic acid)

C10H10F9NO6 — CID 172786696

IUPACbutanenitrile;tris(2,2,2-trifluoroacetic acid)
SMILESCCCC#N.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C4H7N.3C2HF3O2/c1-2-3-4-5;3*3-2(4,5)1(6)7/h2-3H2,1H3;3*(H,6,7)
InChIKeyOZMCBXYEMGPDKC-UHFFFAOYSA-N
MW411.17 g/mol
LogP3.21
Rot. Bonds1

About butanenitrile;tris(2,2,2-trifluoroacetic acid)

butanenitrile;tris(2,2,2-trifluoroacetic acid) (PubChem CID 172786696) has the molecular formula C10H10F9NO6 and a molecular weight of 411.17 g/mol. Its IUPAC name is butanenitrile;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Namebutanenitrile;tris(2,2,2-trifluoroacetic acid)
PubChem CID172786696
Molecular FormulaC10H10F9NO6
Molecular Weight411.17 g/mol
Exact Mass411.04
IUPAC Namebutanenitrile;tris(2,2,2-trifluoroacetic acid)
SMILESCCCC#N.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C4H7N.3C2HF3O2/c1-2-3-4-5;3*3-2(4,5)1(6)7/h2-3H2,1H3;3*(H,6,7)
InChIKeyOZMCBXYEMGPDKC-UHFFFAOYSA-N
XLogP3.21
TPSA135.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.17
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of butanenitrile;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of butanenitrile;tris(2,2,2-trifluoroacetic acid) (CID 172786696) is butanenitrile;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for butanenitrile;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for butanenitrile;tris(2,2,2-trifluoroacetic acid) is CCCC#N.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of butanenitrile;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is OZMCBXYEMGPDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N.3C2HF3O2/c1-2-3-4-5;3*3-2(4,5)1(6)7/h2-3H2,1H3;3*(H,6,7).
What are the key properties of butanenitrile;tris(2,2,2-trifluoroacetic acid)?
butanenitrile;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 411.17 g/mol, XLogP of 3.21, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butanenitrile;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 172786696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).