4-(2-aminoethylamino)-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide

C12H13F3N6O — CID 155366176

IUPAC4-(2-aminoethylamino)-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide
SMILESNCCNc1nonc1/C(N)=N/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N6O/c13-12(14,15)7-2-1-3-8(6-7)19-10(17)9-11(18-5-4-16)21-22-20-9/h1-3,6H,4-5,16H2,(H2,17,19)(H,18,21)
InChIKeyFDDPGWXGJDIKNJ-UHFFFAOYSA-N
MW314.27 g/mol
LogP1.50
Rot. Bonds5

About 4-(2-aminoethylamino)-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide

4-(2-aminoethylamino)-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 155366176) has the molecular formula C12H13F3N6O and a molecular weight of 314.27 g/mol. Its IUPAC name is 4-(2-aminoethylamino)-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound Name4-(2-aminoethylamino)-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID155366176
Molecular FormulaC12H13F3N6O
Molecular Weight314.27 g/mol
Exact Mass314.11
IUPAC Name4-(2-aminoethylamino)-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide
SMILESNCCNc1nonc1/C(N)=N/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N6O/c13-12(14,15)7-2-1-3-8(6-7)19-10(17)9-11(18-5-4-16)21-22-20-9/h1-3,6H,4-5,16H2,(H2,17,19)(H,18,21)
InChIKeyFDDPGWXGJDIKNJ-UHFFFAOYSA-N
XLogP1.50
TPSA115.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethylamino)-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of 4-(2-aminoethylamino)-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide (CID 155366176) is 4-(2-aminoethylamino)-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for 4-(2-aminoethylamino)-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for 4-(2-aminoethylamino)-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide is NCCNc1nonc1/C(N)=N/c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-(2-aminoethylamino)-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is FDDPGWXGJDIKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N6O/c13-12(14,15)7-2-1-3-8(6-7)19-10(17)9-11(18-5-4-16)21-22-20-9/h1-3,6H,4-5,16H2,(H2,17,19)(H,18,21).
What are the key properties of 4-(2-aminoethylamino)-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide?
4-(2-aminoethylamino)-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 314.27 g/mol, XLogP of 1.50, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethylamino)-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 155366176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).