3,3,3-trifluoro-2-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)propanimidamide

C11H15F3N4 — CID 103370885

IUPAC3,3,3-trifluoro-2-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)propanimidamide
SMILES[H]/N=C(\N)C(Cn1cnc2c1CCCC2)C(F)(F)F
InChIInChI=1S/C11H15F3N4/c12-11(13,14)7(10(15)16)5-18-6-17-8-3-1-2-4-9(8)18/h6-7H,1-5H2,(H3,15,16)
InChIKeyPFEXPUZYHKVKCF-UHFFFAOYSA-N
MW260.26 g/mol
LogP1.88
Rot. Bonds3

About 3,3,3-trifluoro-2-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)propanimidamide

3,3,3-trifluoro-2-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)propanimidamide (PubChem CID 103370885) has the molecular formula C11H15F3N4 and a molecular weight of 260.26 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)propanimidamide
PubChem CID103370885
Molecular FormulaC11H15F3N4
Molecular Weight260.26 g/mol
Exact Mass260.12
IUPAC Name3,3,3-trifluoro-2-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)propanimidamide
SMILES[H]/N=C(\N)C(Cn1cnc2c1CCCC2)C(F)(F)F
InChIInChI=1S/C11H15F3N4/c12-11(13,14)7(10(15)16)5-18-6-17-8-3-1-2-4-9(8)18/h6-7H,1-5H2,(H3,15,16)
InChIKeyPFEXPUZYHKVKCF-UHFFFAOYSA-N
XLogP1.88
TPSA67.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 51.88
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 3,3,3-trifluoro-2-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)propanimidamide?
The IUPAC name of 3,3,3-trifluoro-2-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)propanimidamide (CID 103370885) is 3,3,3-trifluoro-2-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-2-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-2-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)propanimidamide is [H]/N=C(\N)C(Cn1cnc2c1CCCC2)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)propanimidamide?
The InChIKey is PFEXPUZYHKVKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4/c12-11(13,14)7(10(15)16)5-18-6-17-8-3-1-2-4-9(8)18/h6-7H,1-5H2,(H3,15,16).
What are the key properties of 3,3,3-trifluoro-2-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)propanimidamide?
3,3,3-trifluoro-2-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)propanimidamide has a molecular weight of 260.26 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)propanimidamide is sourced from PubChem (CID 103370885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).