2-[(5,6-dimethylbenzimidazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide

C13H15F3N4 — CID 103370856

IUPAC2-[(5,6-dimethylbenzimidazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide
SMILES[H]/N=C(\N)C(Cn1cnc2cc(C)c(C)cc21)C(F)(F)F
InChIInChI=1S/C13H15F3N4/c1-7-3-10-11(4-8(7)2)20(6-19-10)5-9(12(17)18)13(14,15)16/h3-4,6,9H,5H2,1-2H3,(H3,17,18)
InChIKeyUYVQCOWOAWFYRM-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.77
Rot. Bonds3

About 2-[(5,6-dimethylbenzimidazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide

2-[(5,6-dimethylbenzimidazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide (PubChem CID 103370856) has the molecular formula C13H15F3N4 and a molecular weight of 284.29 g/mol. Its IUPAC name is 2-[(5,6-dimethylbenzimidazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide.

Molecular Properties

Compound Name2-[(5,6-dimethylbenzimidazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide
PubChem CID103370856
Molecular FormulaC13H15F3N4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC Name2-[(5,6-dimethylbenzimidazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide
SMILES[H]/N=C(\N)C(Cn1cnc2cc(C)c(C)cc21)C(F)(F)F
InChIInChI=1S/C13H15F3N4/c1-7-3-10-11(4-8(7)2)20(6-19-10)5-9(12(17)18)13(14,15)16/h3-4,6,9H,5H2,1-2H3,(H3,17,18)
InChIKeyUYVQCOWOAWFYRM-UHFFFAOYSA-N
XLogP2.77
TPSA67.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.77
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-[(5,6-dimethylbenzimidazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide?
The IUPAC name of 2-[(5,6-dimethylbenzimidazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide (CID 103370856) is 2-[(5,6-dimethylbenzimidazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide.
What is the SMILES notation for 2-[(5,6-dimethylbenzimidazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide?
The canonical SMILES for 2-[(5,6-dimethylbenzimidazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide is [H]/N=C(\N)C(Cn1cnc2cc(C)c(C)cc21)C(F)(F)F.
What is the InChIKey of 2-[(5,6-dimethylbenzimidazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide?
The InChIKey is UYVQCOWOAWFYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4/c1-7-3-10-11(4-8(7)2)20(6-19-10)5-9(12(17)18)13(14,15)16/h3-4,6,9H,5H2,1-2H3,(H3,17,18).
What are the key properties of 2-[(5,6-dimethylbenzimidazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide?
2-[(5,6-dimethylbenzimidazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide has a molecular weight of 284.29 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dimethylbenzimidazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide is sourced from PubChem (CID 103370856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).