2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-propylacetamide

C13H14BrClFN3O — CID 66086529

IUPAC2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-propylacetamide
SMILESCCCNC(=O)Cn1c(CCl)nc2cc(Br)c(F)cc21
InChIInChI=1S/C13H14BrClFN3O/c1-2-3-17-13(20)7-19-11-5-9(16)8(14)4-10(11)18-12(19)6-15/h4-5H,2-3,6-7H2,1H3,(H,17,20)
InChIKeyUYGRFNBBSNLJHX-UHFFFAOYSA-N
MW362.63 g/mol
LogP3.20
Rot. Bonds5

About 2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-propylacetamide

2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-propylacetamide (PubChem CID 66086529) has the molecular formula C13H14BrClFN3O and a molecular weight of 362.63 g/mol. Its IUPAC name is 2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-propylacetamide.

Molecular Properties

Compound Name2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-propylacetamide
PubChem CID66086529
Molecular FormulaC13H14BrClFN3O
Molecular Weight362.63 g/mol
Exact Mass361.00
IUPAC Name2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-propylacetamide
SMILESCCCNC(=O)Cn1c(CCl)nc2cc(Br)c(F)cc21
InChIInChI=1S/C13H14BrClFN3O/c1-2-3-17-13(20)7-19-11-5-9(16)8(14)4-10(11)18-12(19)6-15/h4-5H,2-3,6-7H2,1H3,(H,17,20)
InChIKeyUYGRFNBBSNLJHX-UHFFFAOYSA-N
XLogP3.20
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.63
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-propylacetamide
CID 66095691
2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylacetamide
CID 66088312
2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-tert-butylacetamide
CID 115357105
2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]-N-propylacetamide
CID 43661209
2-[6-bromo-2-(chloromethyl)-5-fluorobenzimidazol-1-yl]-N-cyclopropylacetamide
CID 116738808
2-[6-bromo-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]-N-propylacetamide
CID 79302461
2-[2-(2-chloroethyl)-4,6-difluorobenzimidazol-1-yl]-N-propylacetamide
CID 115509227
3-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-cyclopropylpropanamide
CID 79377835
4-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine
CID 66088080
3-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-diethylpropan-1-amine
CID 66087104
2-[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]-N-propylacetamide
CID 62533721
2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]-N-ethylacetamide
CID 43661207

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-propylacetamide?
The IUPAC name of 2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-propylacetamide (CID 66086529) is 2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-propylacetamide.
What is the SMILES notation for 2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-propylacetamide?
The canonical SMILES for 2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-propylacetamide is CCCNC(=O)Cn1c(CCl)nc2cc(Br)c(F)cc21.
What is the InChIKey of 2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-propylacetamide?
The InChIKey is UYGRFNBBSNLJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClFN3O/c1-2-3-17-13(20)7-19-11-5-9(16)8(14)4-10(11)18-12(19)6-15/h4-5H,2-3,6-7H2,1H3,(H,17,20).
What are the key properties of 2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-propylacetamide?
2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-propylacetamide has a molecular weight of 362.63 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-propylacetamide is sourced from PubChem (CID 66086529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).