4-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine

C14H18BrClFN3 — CID 66088080

IUPAC4-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine
SMILESCN(C)CCCCn1c(CCl)nc2cc(Br)c(F)cc21
InChIInChI=1S/C14H18BrClFN3/c1-19(2)5-3-4-6-20-13-8-11(17)10(15)7-12(13)18-14(20)9-16/h7-8H,3-6,9H2,1-2H3
InChIKeyPBZGTLWAXRAAGH-UHFFFAOYSA-N
MW362.67 g/mol
LogP4.02
Rot. Bonds6

About 4-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine

4-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine (PubChem CID 66088080) has the molecular formula C14H18BrClFN3 and a molecular weight of 362.67 g/mol. Its IUPAC name is 4-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine.

Molecular Properties

Compound Name4-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine
PubChem CID66088080
Molecular FormulaC14H18BrClFN3
Molecular Weight362.67 g/mol
Exact Mass361.04
IUPAC Name4-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine
SMILESCN(C)CCCCn1c(CCl)nc2cc(Br)c(F)cc21
InChIInChI=1S/C14H18BrClFN3/c1-19(2)5-3-4-6-20-13-8-11(17)10(15)7-12(13)18-14(20)9-16/h7-8H,3-6,9H2,1-2H3
InChIKeyPBZGTLWAXRAAGH-UHFFFAOYSA-N
XLogP4.02
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.67
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-diethylpropan-1-amine
CID 66087104
6-bromo-2-(chloromethyl)-5-fluoro-1-(3-methylsulfanylpropyl)benzimidazole
CID 116739118
2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylacetamide
CID 66088312
4-[2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]thiomorpholine
CID 106326521
3-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-methyl-N-propan-2-ylpropan-1-amine
CID 106037367
6-bromo-2-(chloromethyl)-5-fluoro-1-(3-pyrazol-1-ylpropyl)benzimidazole
CID 116739317
5-bromo-2-(chloromethyl)-6-fluoro-1-[(1-methylpiperidin-4-yl)methyl]benzimidazole
CID 66086361
N-[2-[5-bromo-2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]ethyl]-N-methylcyclopropanamine
CID 66087147
5-bromo-2-(chloromethyl)-6-fluoro-1-[(1-methylcyclopentyl)methyl]benzimidazole
CID 66087529
2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-tert-butylacetamide
CID 115357105
3-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-cyclopropylpropanamide
CID 79377835
5-bromo-2-(chloromethyl)-1-(3-ethylpentan-3-yl)-6-fluorobenzimidazole
CID 66088103

Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine?
The IUPAC name of 4-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine (CID 66088080) is 4-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine.
What is the SMILES notation for 4-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine?
The canonical SMILES for 4-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine is CN(C)CCCCn1c(CCl)nc2cc(Br)c(F)cc21.
What is the InChIKey of 4-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine?
The InChIKey is PBZGTLWAXRAAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClFN3/c1-19(2)5-3-4-6-20-13-8-11(17)10(15)7-12(13)18-14(20)9-16/h7-8H,3-6,9H2,1-2H3.
What are the key properties of 4-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine?
4-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine has a molecular weight of 362.67 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine is sourced from PubChem (CID 66088080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).