ethane-1,2-diamine;trifluoromethanesulfonic acid

C3H9F3N2O3S — CID 158484425

IUPACethane-1,2-diamine;trifluoromethanesulfonic acid
SMILESNCCN.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C2H8N2.CHF3O3S/c3-1-2-4;2-1(3,4)8(5,6)7/h1-4H2;(H,5,6,7)
InChIKeyHHXMGLWIGOBGHK-UHFFFAOYSA-N
MW210.18 g/mol
LogP-0.70
Rot. Bonds1

About ethane-1,2-diamine;trifluoromethanesulfonic acid

ethane-1,2-diamine;trifluoromethanesulfonic acid (PubChem CID 158484425) has the molecular formula C3H9F3N2O3S and a molecular weight of 210.18 g/mol. Its IUPAC name is ethane-1,2-diamine;trifluoromethanesulfonic acid.

Molecular Properties

Compound Nameethane-1,2-diamine;trifluoromethanesulfonic acid
PubChem CID158484425
Molecular FormulaC3H9F3N2O3S
Molecular Weight210.18 g/mol
Exact Mass210.03
IUPAC Nameethane-1,2-diamine;trifluoromethanesulfonic acid
SMILESNCCN.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C2H8N2.CHF3O3S/c3-1-2-4;2-1(3,4)8(5,6)7/h1-4H2;(H,5,6,7)
InChIKeyHHXMGLWIGOBGHK-UHFFFAOYSA-N
XLogP-0.70
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.18
LogP ≤ 5-0.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 ethane-1,2-diamine;trifluoromethanesulfonic acid?
The IUPAC name of ethane-1,2-diamine;trifluoromethanesulfonic acid (CID 158484425) is ethane-1,2-diamine;trifluoromethanesulfonic acid.
What is the SMILES notation for ethane-1,2-diamine;trifluoromethanesulfonic acid?
The canonical SMILES for ethane-1,2-diamine;trifluoromethanesulfonic acid is NCCN.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of ethane-1,2-diamine;trifluoromethanesulfonic acid?
The InChIKey is HHXMGLWIGOBGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H8N2.CHF3O3S/c3-1-2-4;2-1(3,4)8(5,6)7/h1-4H2;(H,5,6,7).
What are the key properties of ethane-1,2-diamine;trifluoromethanesulfonic acid?
ethane-1,2-diamine;trifluoromethanesulfonic acid has a molecular weight of 210.18 g/mol, XLogP of -0.70, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diamine;trifluoromethanesulfonic acid is sourced from PubChem (CID 158484425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).