2-[(4,5-dimethylimidazol-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

C9H13F3N4O — CID 103370290

IUPAC2-[(4,5-dimethylimidazol-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCc1ncn(CC(C(N)=NO)C(F)(F)F)c1C
InChIInChI=1S/C9H13F3N4O/c1-5-6(2)16(4-14-5)3-7(8(13)15-17)9(10,11)12/h4,7,17H,3H2,1-2H3,(H2,13,15)
InChIKeySRXLNYHTANXTGK-UHFFFAOYSA-N
MW250.22 g/mol
LogP1.42
Rot. Bonds3

About 2-[(4,5-dimethylimidazol-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

2-[(4,5-dimethylimidazol-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (PubChem CID 103370290) has the molecular formula C9H13F3N4O and a molecular weight of 250.22 g/mol. Its IUPAC name is 2-[(4,5-dimethylimidazol-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-[(4,5-dimethylimidazol-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
PubChem CID103370290
Molecular FormulaC9H13F3N4O
Molecular Weight250.22 g/mol
Exact Mass250.10
IUPAC Name2-[(4,5-dimethylimidazol-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCc1ncn(CC(C(N)=NO)C(F)(F)F)c1C
InChIInChI=1S/C9H13F3N4O/c1-5-6(2)16(4-14-5)3-7(8(13)15-17)9(10,11)12/h4,7,17H,3H2,1-2H3,(H2,13,15)
InChIKeySRXLNYHTANXTGK-UHFFFAOYSA-N
XLogP1.42
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethylimidazol-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The IUPAC name of 2-[(4,5-dimethylimidazol-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (CID 103370290) is 2-[(4,5-dimethylimidazol-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-[(4,5-dimethylimidazol-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The canonical SMILES for 2-[(4,5-dimethylimidazol-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is Cc1ncn(CC(C(N)=NO)C(F)(F)F)c1C.
What is the InChIKey of 2-[(4,5-dimethylimidazol-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The InChIKey is SRXLNYHTANXTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O/c1-5-6(2)16(4-14-5)3-7(8(13)15-17)9(10,11)12/h4,7,17H,3H2,1-2H3,(H2,13,15).
What are the key properties of 2-[(4,5-dimethylimidazol-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
2-[(4,5-dimethylimidazol-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide has a molecular weight of 250.22 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethylimidazol-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is sourced from PubChem (CID 103370290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).