N-propan-2-ylpropan-2-amine;bis(trifluoromethanesulfonic acid);1,1,1-trifluoro-N-propan-2-ylmethanesulfonamide

C12H25F9N2O8S3 — CID 175253713

IUPACN-propan-2-ylpropan-2-amine;bis(trifluoromethanesulfonic acid);1,1,1-trifluoro-N-propan-2-ylmethanesulfonamide
SMILESCC(C)NC(C)C.CC(C)NS(=O)(=O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C6H15N.C4H8F3NO2S.2CHF3O3S/c1-5(2)7-6(3)4;1-3(2)8-11(9,10)4(5,6)7;2*2-1(3,4)8(5,6)7/h5-7H,1-4H3;3,8H,1-2H3;2*(H,5,6,7)
InChIKeyYTKQHDNVIYVCAC-UHFFFAOYSA-N
MW592.52 g/mol
LogP3.01
Rot. Bonds4

About N-propan-2-ylpropan-2-amine;bis(trifluoromethanesulfonic acid);1,1,1-trifluoro-N-propan-2-ylmethanesulfonamide

N-propan-2-ylpropan-2-amine;bis(trifluoromethanesulfonic acid);1,1,1-trifluoro-N-propan-2-ylmethanesulfonamide (PubChem CID 175253713) has the molecular formula C12H25F9N2O8S3 and a molecular weight of 592.52 g/mol. Its IUPAC name is N-propan-2-ylpropan-2-amine;bis(trifluoromethanesulfonic acid);1,1,1-trifluoro-N-propan-2-ylmethanesulfonamide.

Molecular Properties

Compound NameN-propan-2-ylpropan-2-amine;bis(trifluoromethanesulfonic acid);1,1,1-trifluoro-N-propan-2-ylmethanesulfonamide
PubChem CID175253713
Molecular FormulaC12H25F9N2O8S3
Molecular Weight592.52 g/mol
Exact Mass592.06
IUPAC NameN-propan-2-ylpropan-2-amine;bis(trifluoromethanesulfonic acid);1,1,1-trifluoro-N-propan-2-ylmethanesulfonamide
SMILESCC(C)NC(C)C.CC(C)NS(=O)(=O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C6H15N.C4H8F3NO2S.2CHF3O3S/c1-5(2)7-6(3)4;1-3(2)8-11(9,10)4(5,6)7;2*2-1(3,4)8(5,6)7/h5-7H,1-4H3;3,8H,1-2H3;2*(H,5,6,7)
InChIKeyYTKQHDNVIYVCAC-UHFFFAOYSA-N
XLogP3.01
TPSA166.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.52
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 N-propan-2-ylpropan-2-amine;bis(trifluoromethanesulfonic acid);1,1,1-trifluoro-N-propan-2-ylmethanesulfonamide?
The IUPAC name of N-propan-2-ylpropan-2-amine;bis(trifluoromethanesulfonic acid);1,1,1-trifluoro-N-propan-2-ylmethanesulfonamide (CID 175253713) is N-propan-2-ylpropan-2-amine;bis(trifluoromethanesulfonic acid);1,1,1-trifluoro-N-propan-2-ylmethanesulfonamide.
What is the SMILES notation for N-propan-2-ylpropan-2-amine;bis(trifluoromethanesulfonic acid);1,1,1-trifluoro-N-propan-2-ylmethanesulfonamide?
The canonical SMILES for N-propan-2-ylpropan-2-amine;bis(trifluoromethanesulfonic acid);1,1,1-trifluoro-N-propan-2-ylmethanesulfonamide is CC(C)NC(C)C.CC(C)NS(=O)(=O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of N-propan-2-ylpropan-2-amine;bis(trifluoromethanesulfonic acid);1,1,1-trifluoro-N-propan-2-ylmethanesulfonamide?
The InChIKey is YTKQHDNVIYVCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N.C4H8F3NO2S.2CHF3O3S/c1-5(2)7-6(3)4;1-3(2)8-11(9,10)4(5,6)7;2*2-1(3,4)8(5,6)7/h5-7H,1-4H3;3,8H,1-2H3;2*(H,5,6,7).
What are the key properties of N-propan-2-ylpropan-2-amine;bis(trifluoromethanesulfonic acid);1,1,1-trifluoro-N-propan-2-ylmethanesulfonamide?
N-propan-2-ylpropan-2-amine;bis(trifluoromethanesulfonic acid);1,1,1-trifluoro-N-propan-2-ylmethanesulfonamide has a molecular weight of 592.52 g/mol, XLogP of 3.01, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-ylpropan-2-amine;bis(trifluoromethanesulfonic acid);1,1,1-trifluoro-N-propan-2-ylmethanesulfonamide is sourced from PubChem (CID 175253713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).