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

C15H19ClFN3O — CID 103112330

IUPAC2-[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]-N-ethyl-N-methylpropanamide
SMILESCCN(C)C(=O)C(C)n1c(C(C)Cl)nc2ccc(F)cc21
InChIInChI=1S/C15H19ClFN3O/c1-5-19(4)15(21)10(3)20-13-8-11(17)6-7-12(13)18-14(20)9(2)16/h6-10H,5H2,1-4H3
InChIKeyPOZUJLPLHDZPCD-UHFFFAOYSA-N
MW311.79 g/mol
LogP3.51
Rot. Bonds4

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

2-[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]-N-ethyl-N-methylpropanamide (PubChem CID 103112330) has the molecular formula C15H19ClFN3O and a molecular weight of 311.79 g/mol. Its IUPAC name is 2-[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]-N-ethyl-N-methylpropanamide.

Molecular Properties

Compound Name2-[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]-N-ethyl-N-methylpropanamide
PubChem CID103112330
Molecular FormulaC15H19ClFN3O
Molecular Weight311.79 g/mol
Exact Mass311.12
IUPAC Name2-[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]-N-ethyl-N-methylpropanamide
SMILESCCN(C)C(=O)C(C)n1c(C(C)Cl)nc2ccc(F)cc21
InChIInChI=1S/C15H19ClFN3O/c1-5-19(4)15(21)10(3)20-13-8-11(17)6-7-12(13)18-14(20)9(2)16/h6-10H,5H2,1-4H3
InChIKeyPOZUJLPLHDZPCD-UHFFFAOYSA-N
XLogP3.51
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]propanoate
CID 62376529
3-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-2-methylbenzimidazole-5-carboxylic acid
CID 103112857
2-[2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]propanamide
CID 43667651
N-ethyl-2-(6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylpropanamide
CID 103112115
2-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N-ethylpropanamide
CID 115471241
2-(5-amino-2-propan-2-ylbenzimidazol-1-yl)-N-ethyl-N-methylpropanamide
CID 103113457
ethyl 2-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]propanoate
CID 115471261
2-[2-(2-chloroethyl)benzimidazol-1-yl]-N-ethyl-N-methylpropanamide
CID 103112366
ethyl 2-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)propanoate
CID 79474644
2-(1-chloroethyl)-6-fluoro-1-(1-thiophen-2-ylethyl)benzimidazole
CID 62375834
2-(1-chloroethyl)-6-fluoro-1-[(4-methylphenyl)methyl]benzimidazole
CID 62377194
2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylpropanamide
CID 62376352

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]-N-ethyl-N-methylpropanamide?
The IUPAC name of 2-[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]-N-ethyl-N-methylpropanamide (CID 103112330) is 2-[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]-N-ethyl-N-methylpropanamide.
What is the SMILES notation for 2-[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]-N-ethyl-N-methylpropanamide?
The canonical SMILES for 2-[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]-N-ethyl-N-methylpropanamide is CCN(C)C(=O)C(C)n1c(C(C)Cl)nc2ccc(F)cc21.
What is the InChIKey of 2-[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]-N-ethyl-N-methylpropanamide?
The InChIKey is POZUJLPLHDZPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFN3O/c1-5-19(4)15(21)10(3)20-13-8-11(17)6-7-12(13)18-14(20)9(2)16/h6-10H,5H2,1-4H3.
What are the key properties of 2-[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]-N-ethyl-N-methylpropanamide?
2-[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]-N-ethyl-N-methylpropanamide has a molecular weight of 311.79 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]-N-ethyl-N-methylpropanamide is sourced from PubChem (CID 103112330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).