2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylpropanamide

C12H13ClFN3O — CID 62376352

IUPAC2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylpropanamide
SMILESCNC(=O)C(C)n1c(CCl)nc2ccc(F)cc21
InChIInChI=1S/C12H13ClFN3O/c1-7(12(18)15-2)17-10-5-8(14)3-4-9(10)16-11(17)6-13/h3-5,7H,6H2,1-2H3,(H,15,18)
InChIKeyXZRVKIRYXNIPBE-UHFFFAOYSA-N
MW269.71 g/mol
LogP2.22
Rot. Bonds3

About 2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylpropanamide

2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylpropanamide (PubChem CID 62376352) has the molecular formula C12H13ClFN3O and a molecular weight of 269.71 g/mol. Its IUPAC name is 2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylpropanamide.

Molecular Properties

Compound Name2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylpropanamide
PubChem CID62376352
Molecular FormulaC12H13ClFN3O
Molecular Weight269.71 g/mol
Exact Mass269.07
IUPAC Name2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylpropanamide
SMILESCNC(=O)C(C)n1c(CCl)nc2ccc(F)cc21
InChIInChI=1S/C12H13ClFN3O/c1-7(12(18)15-2)17-10-5-8(14)3-4-9(10)16-11(17)6-13/h3-5,7H,6H2,1-2H3,(H,15,18)
InChIKeyXZRVKIRYXNIPBE-UHFFFAOYSA-N
XLogP2.22
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.71
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylpropanamide?
The IUPAC name of 2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylpropanamide (CID 62376352) is 2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylpropanamide.
What is the SMILES notation for 2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylpropanamide?
The canonical SMILES for 2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylpropanamide is CNC(=O)C(C)n1c(CCl)nc2ccc(F)cc21.
What is the InChIKey of 2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylpropanamide?
The InChIKey is XZRVKIRYXNIPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3O/c1-7(12(18)15-2)17-10-5-8(14)3-4-9(10)16-11(17)6-13/h3-5,7H,6H2,1-2H3,(H,15,18).
What are the key properties of 2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylpropanamide?
2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylpropanamide has a molecular weight of 269.71 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylpropanamide is sourced from PubChem (CID 62376352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).