N-(aminomethyl)-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid

C7H8F3N3O4 — CID 68842776

IUPACN-(aminomethyl)-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESNCNC(=O)c1ccon1.O=C(O)C(F)(F)F
InChIInChI=1S/C5H7N3O2.C2HF3O2/c6-3-7-5(9)4-1-2-10-8-4;3-2(4,5)1(6)7/h1-2H,3,6H2,(H,7,9);(H,6,7)
InChIKeyWKANQBILSZHIEG-UHFFFAOYSA-N
MW255.15 g/mol
LogP-0.05
Rot. Bonds2

About N-(aminomethyl)-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid

N-(aminomethyl)-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 68842776) has the molecular formula C7H8F3N3O4 and a molecular weight of 255.15 g/mol. Its IUPAC name is N-(aminomethyl)-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(aminomethyl)-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID68842776
Molecular FormulaC7H8F3N3O4
Molecular Weight255.15 g/mol
Exact Mass255.05
IUPAC NameN-(aminomethyl)-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESNCNC(=O)c1ccon1.O=C(O)C(F)(F)F
InChIInChI=1S/C5H7N3O2.C2HF3O2/c6-3-7-5(9)4-1-2-10-8-4;3-2(4,5)1(6)7/h1-2H,3,6H2,(H,7,9);(H,6,7)
InChIKeyWKANQBILSZHIEG-UHFFFAOYSA-N
XLogP-0.05
TPSA118.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.15
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(aminomethyl)-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(aminomethyl)-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid (CID 68842776) is N-(aminomethyl)-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(aminomethyl)-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(aminomethyl)-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid is NCNC(=O)c1ccon1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(aminomethyl)-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is WKANQBILSZHIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O2.C2HF3O2/c6-3-7-5(9)4-1-2-10-8-4;3-2(4,5)1(6)7/h1-2H,3,6H2,(H,7,9);(H,6,7).
What are the key properties of N-(aminomethyl)-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid?
N-(aminomethyl)-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 255.15 g/mol, XLogP of -0.05, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(aminomethyl)-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68842776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).