2-[di(propan-2-yl)amino]acetonitrile;trifluoromethanesulfonic acid

C9H17F3N2O3S — CID 162622231

IUPAC2-[di(propan-2-yl)amino]acetonitrile;trifluoromethanesulfonic acid
SMILESCC(C)N(CC#N)C(C)C.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C8H16N2.CHF3O3S/c1-7(2)10(6-5-9)8(3)4;2-1(3,4)8(5,6)7/h7-8H,6H2,1-4H3;(H,5,6,7)
InChIKeyYFRSAVNAXVNWFU-UHFFFAOYSA-N
MW290.31 g/mol
LogP2.02
Rot. Bonds3

About 2-[di(propan-2-yl)amino]acetonitrile;trifluoromethanesulfonic acid

2-[di(propan-2-yl)amino]acetonitrile;trifluoromethanesulfonic acid (PubChem CID 162622231) has the molecular formula C9H17F3N2O3S and a molecular weight of 290.31 g/mol. Its IUPAC name is 2-[di(propan-2-yl)amino]acetonitrile;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name2-[di(propan-2-yl)amino]acetonitrile;trifluoromethanesulfonic acid
PubChem CID162622231
Molecular FormulaC9H17F3N2O3S
Molecular Weight290.31 g/mol
Exact Mass290.09
IUPAC Name2-[di(propan-2-yl)amino]acetonitrile;trifluoromethanesulfonic acid
SMILESCC(C)N(CC#N)C(C)C.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C8H16N2.CHF3O3S/c1-7(2)10(6-5-9)8(3)4;2-1(3,4)8(5,6)7/h7-8H,6H2,1-4H3;(H,5,6,7)
InChIKeyYFRSAVNAXVNWFU-UHFFFAOYSA-N
XLogP2.02
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[di(propan-2-yl)amino]acetonitrile;trifluoromethanesulfonic acid?
The IUPAC name of 2-[di(propan-2-yl)amino]acetonitrile;trifluoromethanesulfonic acid (CID 162622231) is 2-[di(propan-2-yl)amino]acetonitrile;trifluoromethanesulfonic acid.
What is the SMILES notation for 2-[di(propan-2-yl)amino]acetonitrile;trifluoromethanesulfonic acid?
The canonical SMILES for 2-[di(propan-2-yl)amino]acetonitrile;trifluoromethanesulfonic acid is CC(C)N(CC#N)C(C)C.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 2-[di(propan-2-yl)amino]acetonitrile;trifluoromethanesulfonic acid?
The InChIKey is YFRSAVNAXVNWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2.CHF3O3S/c1-7(2)10(6-5-9)8(3)4;2-1(3,4)8(5,6)7/h7-8H,6H2,1-4H3;(H,5,6,7).
What are the key properties of 2-[di(propan-2-yl)amino]acetonitrile;trifluoromethanesulfonic acid?
2-[di(propan-2-yl)amino]acetonitrile;trifluoromethanesulfonic acid has a molecular weight of 290.31 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[di(propan-2-yl)amino]acetonitrile;trifluoromethanesulfonic acid is sourced from PubChem (CID 162622231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).