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

C14H16BrClFN3O — CID 115357105

IUPAC2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)Cn1c(CCl)nc2cc(Br)c(F)cc21
InChIInChI=1S/C14H16BrClFN3O/c1-14(2,3)19-13(21)7-20-11-5-9(17)8(15)4-10(11)18-12(20)6-16/h4-5H,6-7H2,1-3H3,(H,19,21)
InChIKeyPYZZQTTYZCDRKP-UHFFFAOYSA-N
MW376.66 g/mol
LogP3.59
Rot. Bonds3

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

2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-tert-butylacetamide (PubChem CID 115357105) has the molecular formula C14H16BrClFN3O and a molecular weight of 376.66 g/mol. Its IUPAC name is 2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-tert-butylacetamide
PubChem CID115357105
Molecular FormulaC14H16BrClFN3O
Molecular Weight376.66 g/mol
Exact Mass375.01
IUPAC Name2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)Cn1c(CCl)nc2cc(Br)c(F)cc21
InChIInChI=1S/C14H16BrClFN3O/c1-14(2,3)19-13(21)7-20-11-5-9(17)8(15)4-10(11)18-12(20)6-16/h4-5H,6-7H2,1-3H3,(H,19,21)
InChIKeyPYZZQTTYZCDRKP-UHFFFAOYSA-N
XLogP3.59
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.66
LogP ≤ 53.59
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-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-tert-butylacetamide?
The IUPAC name of 2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-tert-butylacetamide (CID 115357105) is 2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-tert-butylacetamide.
What is the SMILES notation for 2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-tert-butylacetamide?
The canonical SMILES for 2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-tert-butylacetamide is CC(C)(C)NC(=O)Cn1c(CCl)nc2cc(Br)c(F)cc21.
What is the InChIKey of 2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-tert-butylacetamide?
The InChIKey is PYZZQTTYZCDRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClFN3O/c1-14(2,3)19-13(21)7-20-11-5-9(17)8(15)4-10(11)18-12(20)6-16/h4-5H,6-7H2,1-3H3,(H,19,21).
What are the key properties of 2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-tert-butylacetamide?
2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-tert-butylacetamide has a molecular weight of 376.66 g/mol, XLogP of 3.59, 3 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-tert-butylacetamide is sourced from PubChem (CID 115357105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).