2-amino-N-(2,2,2-trifluoroethyl)acetamide;[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium;sulfuric acid

C8H19F6N4O10S2+ — CID 161451832

IUPAC2-amino-N-(2,2,2-trifluoroethyl)acetamide;[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium;sulfuric acid
SMILESNCC(=O)NCC(F)(F)F.O=S(=O)(O)O.O=S(=O)(O)O.[NH3+]CC(=O)NCC(F)(F)F
InChIInChI=1S/2C4H7F3N2O.2H2O4S/c2*5-4(6,7)2-9-3(10)1-8;2*1-5(2,3)4/h2*1-2,8H2,(H,9,10);2*(H2,1,2,3,4)/p+1
InChIKeyLPZWQVZRKCAYEP-UHFFFAOYSA-O
MW509.38 g/mol
LogP-2.78
Rot. Bonds4

About 2-amino-N-(2,2,2-trifluoroethyl)acetamide;[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium;sulfuric acid

2-amino-N-(2,2,2-trifluoroethyl)acetamide;[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium;sulfuric acid (PubChem CID 161451832) has the molecular formula C8H19F6N4O10S2+ and a molecular weight of 509.38 g/mol. Its IUPAC name is 2-amino-N-(2,2,2-trifluoroethyl)acetamide;[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium;sulfuric acid.

Molecular Properties

Compound Name2-amino-N-(2,2,2-trifluoroethyl)acetamide;[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium;sulfuric acid
PubChem CID161451832
Molecular FormulaC8H19F6N4O10S2+
Molecular Weight509.38 g/mol
Exact Mass509.04
IUPAC Name2-amino-N-(2,2,2-trifluoroethyl)acetamide;[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium;sulfuric acid
SMILESNCC(=O)NCC(F)(F)F.O=S(=O)(O)O.O=S(=O)(O)O.[NH3+]CC(=O)NCC(F)(F)F
InChIInChI=1S/2C4H7F3N2O.2H2O4S/c2*5-4(6,7)2-9-3(10)1-8;2*1-5(2,3)4/h2*1-2,8H2,(H,9,10);2*(H2,1,2,3,4)/p+1
InChIKeyLPZWQVZRKCAYEP-UHFFFAOYSA-O
XLogP-2.78
TPSA261.06 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.38
LogP ≤ 5-2.78
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2,2,2-trifluoroethyl)acetamide;[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium;sulfuric acid?
The IUPAC name of 2-amino-N-(2,2,2-trifluoroethyl)acetamide;[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium;sulfuric acid (CID 161451832) is 2-amino-N-(2,2,2-trifluoroethyl)acetamide;[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium;sulfuric acid.
What is the SMILES notation for 2-amino-N-(2,2,2-trifluoroethyl)acetamide;[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium;sulfuric acid?
The canonical SMILES for 2-amino-N-(2,2,2-trifluoroethyl)acetamide;[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium;sulfuric acid is NCC(=O)NCC(F)(F)F.O=S(=O)(O)O.O=S(=O)(O)O.[NH3+]CC(=O)NCC(F)(F)F.
What is the InChIKey of 2-amino-N-(2,2,2-trifluoroethyl)acetamide;[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium;sulfuric acid?
The InChIKey is LPZWQVZRKCAYEP-UHFFFAOYSA-O. The full InChI is InChI=1S/2C4H7F3N2O.2H2O4S/c2*5-4(6,7)2-9-3(10)1-8;2*1-5(2,3)4/h2*1-2,8H2,(H,9,10);2*(H2,1,2,3,4)/p+1.
What are the key properties of 2-amino-N-(2,2,2-trifluoroethyl)acetamide;[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium;sulfuric acid?
2-amino-N-(2,2,2-trifluoroethyl)acetamide;[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium;sulfuric acid has a molecular weight of 509.38 g/mol, XLogP of -2.78, 4 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(2,2,2-trifluoroethyl)acetamide;[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium;sulfuric acid is sourced from PubChem (CID 161451832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).