2-[(4,5-dimethylimidazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide

C9H13F3N4 — CID 103370874

IUPAC2-[(4,5-dimethylimidazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide
SMILES[H]/N=C(\N)C(Cn1cnc(C)c1C)C(F)(F)F
InChIInChI=1S/C9H13F3N4/c1-5-6(2)16(4-15-5)3-7(8(13)14)9(10,11)12/h4,7H,3H2,1-2H3,(H3,13,14)
InChIKeyPNCFQCCVAGSVLP-UHFFFAOYSA-N
MW234.22 g/mol
LogP1.61
Rot. Bonds3

About 2-[(4,5-dimethylimidazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide

2-[(4,5-dimethylimidazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide (PubChem CID 103370874) has the molecular formula C9H13F3N4 and a molecular weight of 234.22 g/mol. Its IUPAC name is 2-[(4,5-dimethylimidazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide.

Molecular Properties

Compound Name2-[(4,5-dimethylimidazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide
PubChem CID103370874
Molecular FormulaC9H13F3N4
Molecular Weight234.22 g/mol
Exact Mass234.11
IUPAC Name2-[(4,5-dimethylimidazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide
SMILES[H]/N=C(\N)C(Cn1cnc(C)c1C)C(F)(F)F
InChIInChI=1S/C9H13F3N4/c1-5-6(2)16(4-15-5)3-7(8(13)14)9(10,11)12/h4,7H,3H2,1-2H3,(H3,13,14)
InChIKeyPNCFQCCVAGSVLP-UHFFFAOYSA-N
XLogP1.61
TPSA67.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-[(4,5-dimethylimidazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide?
The IUPAC name of 2-[(4,5-dimethylimidazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide (CID 103370874) is 2-[(4,5-dimethylimidazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide.
What is the SMILES notation for 2-[(4,5-dimethylimidazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide?
The canonical SMILES for 2-[(4,5-dimethylimidazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide is [H]/N=C(\N)C(Cn1cnc(C)c1C)C(F)(F)F.
What is the InChIKey of 2-[(4,5-dimethylimidazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide?
The InChIKey is PNCFQCCVAGSVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4/c1-5-6(2)16(4-15-5)3-7(8(13)14)9(10,11)12/h4,7H,3H2,1-2H3,(H3,13,14).
What are the key properties of 2-[(4,5-dimethylimidazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide?
2-[(4,5-dimethylimidazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide has a molecular weight of 234.22 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethylimidazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide is sourced from PubChem (CID 103370874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).