3-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-cyclopropylpropanamide

C14H14BrClFN3O — CID 79377835

IUPAC3-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-cyclopropylpropanamide
SMILESO=C(CCn1c(CCl)nc2cc(Br)c(F)cc21)NC1CC1
InChIInChI=1S/C14H14BrClFN3O/c15-9-5-11-12(6-10(9)17)20(13(7-16)19-11)4-3-14(21)18-8-1-2-8/h5-6,8H,1-4,7H2,(H,18,21)
InChIKeyKEJTUXVLUNNIOK-UHFFFAOYSA-N
MW374.64 g/mol
LogP3.35
Rot. Bonds5

About 3-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-cyclopropylpropanamide

3-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-cyclopropylpropanamide (PubChem CID 79377835) has the molecular formula C14H14BrClFN3O and a molecular weight of 374.64 g/mol. Its IUPAC name is 3-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-cyclopropylpropanamide.

Molecular Properties

Compound Name3-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-cyclopropylpropanamide
PubChem CID79377835
Molecular FormulaC14H14BrClFN3O
Molecular Weight374.64 g/mol
Exact Mass373.00
IUPAC Name3-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-cyclopropylpropanamide
SMILESO=C(CCn1c(CCl)nc2cc(Br)c(F)cc21)NC1CC1
InChIInChI=1S/C14H14BrClFN3O/c15-9-5-11-12(6-10(9)17)20(13(7-16)19-11)4-3-14(21)18-8-1-2-8/h5-6,8H,1-4,7H2,(H,18,21)
InChIKeyKEJTUXVLUNNIOK-UHFFFAOYSA-N
XLogP3.35
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.64
LogP ≤ 53.35
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

3-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N-cyclopropylpropanamide
CID 103593840
2-[6-bromo-2-(chloromethyl)-5-fluorobenzimidazol-1-yl]-N-cyclopropylacetamide
CID 116738808
3-(2-amino-6-bromo-5-fluorobenzimidazol-1-yl)-N-cyclopropylpropanamide
CID 116738415
2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-cyclopropylacetamide
CID 66111401
2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylacetamide
CID 66088312
3-[5-chloro-2-(2-chloroethyl)benzimidazol-1-yl]-N-cyclopropylpropanamide
CID 79378569
3-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylpropanamide
CID 66110041
2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-tert-butylacetamide
CID 115357105
5-bromo-2-(chloromethyl)-1-(cyclobutylmethyl)-6-fluorobenzimidazole
CID 66088881
2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-propylacetamide
CID 66086529
3-(2-amino-6-fluoro-5-iodobenzimidazol-1-yl)-N-cyclopropylpropanamide
CID 79400989
5-bromo-2-(chloromethyl)-6-fluoro-1-[(1-methylpiperidin-4-yl)methyl]benzimidazole
CID 66086361

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-cyclopropylpropanamide?
The IUPAC name of 3-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-cyclopropylpropanamide (CID 79377835) is 3-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-cyclopropylpropanamide.
What is the SMILES notation for 3-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-cyclopropylpropanamide?
The canonical SMILES for 3-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-cyclopropylpropanamide is O=C(CCn1c(CCl)nc2cc(Br)c(F)cc21)NC1CC1.
What is the InChIKey of 3-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-cyclopropylpropanamide?
The InChIKey is KEJTUXVLUNNIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClFN3O/c15-9-5-11-12(6-10(9)17)20(13(7-16)19-11)4-3-14(21)18-8-1-2-8/h5-6,8H,1-4,7H2,(H,18,21).
What are the key properties of 3-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-cyclopropylpropanamide?
3-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-cyclopropylpropanamide has a molecular weight of 374.64 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-cyclopropylpropanamide is sourced from PubChem (CID 79377835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).