[2-[(2-chloro-6-fluorophenyl)methyl]-1-methylbenzimidazol-4-yl]methanamine

C₁₆H₁₅ClFN₃ — CID 104721561

About [2-[(2-chloro-6-fluorophenyl)methyl]-1-methylbenzimidazol-4-yl]methanamine

[2-[(2-chloro-6-fluorophenyl)methyl]-1-methylbenzimidazol-4-yl]methanamine (PubChem CID 104721561) has the molecular formula C₁₆H₁₅ClFN₃ and a molecular weight of 303.77 g/mol. Its IUPAC name is [2-[(2-chloro-6-fluorophenyl)methyl]-1-methylbenzimidazol-4-yl]methanamine.

Molecular Properties

• Compound Name: [2-[(2-chloro-6-fluorophenyl)methyl]-1-methylbenzimidazol-4-yl]methanamine
• PubChem CID: 104721561
• Molecular Formula: C₁₆H₁₅ClFN₃
• Molecular Weight: 303.77 g/mol
• Exact Mass: 303.09
• IUPAC Name: [2-[(2-chloro-6-fluorophenyl)methyl]-1-methylbenzimidazol-4-yl]methanamine
• SMILES: Cn1c(Cc2c(F)cccc2Cl)nc2c(CN)cccc21
• InChI: InChI=1S/C16H15ClFN3/c1-21-14-7-2-4-10(9-19)16(14)20-15(21)8-11-12(17)5-3-6-13(11)18/h2-7H,8-9,19H2,1H3
• InChIKey: QATLLPYRGWZXBL-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 43.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	303.77
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-6-fluorophenyl)methyl]-1-methylbenzimidazol-4-yl]methanamine?

The IUPAC name of [2-[(2-chloro-6-fluorophenyl)methyl]-1-methylbenzimidazol-4-yl]methanamine (CID 104721561) is [2-[(2-chloro-6-fluorophenyl)methyl]-1-methylbenzimidazol-4-yl]methanamine.

What is the SMILES notation for [2-[(2-chloro-6-fluorophenyl)methyl]-1-methylbenzimidazol-4-yl]methanamine?

The canonical SMILES for [2-[(2-chloro-6-fluorophenyl)methyl]-1-methylbenzimidazol-4-yl]methanamine is Cn1c(Cc2c(F)cccc2Cl)nc2c(CN)cccc21.

What is the InChIKey of [2-[(2-chloro-6-fluorophenyl)methyl]-1-methylbenzimidazol-4-yl]methanamine?

The InChIKey is QATLLPYRGWZXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN3/c1-21-14-7-2-4-10(9-19)16(14)20-15(21)8-11-12(17)5-3-6-13(11)18/h2-7H,8-9,19H2,1H3.

What are the key properties of [2-[(2-chloro-6-fluorophenyl)methyl]-1-methylbenzimidazol-4-yl]methanamine?

[2-[(2-chloro-6-fluorophenyl)methyl]-1-methylbenzimidazol-4-yl]methanamine has a molecular weight of 303.77 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2-chloro-6-fluorophenyl)methyl]-1-methylbenzimidazol-4-yl]methanamine is sourced from PubChem (CID 104721561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 104721561 — identifiers, structure, computed properties (public domain)

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