1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-(methoxymethoxy)ethanol

C17H16BrClFN3O3 — CID 67345152

IUPAC1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-(methoxymethoxy)ethanol
SMILESCOCOCC(O)c1cc2[nH]cnc2c(F)c1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C17H16BrClFN3O3/c1-25-8-26-6-14(24)10-5-13-17(22-7-21-13)15(20)16(10)23-12-3-2-9(18)4-11(12)19/h2-5,7,14,23-24H,6,8H2,1H3,(H,21,22)
InChIKeyTVXLMVMKYLHBJX-UHFFFAOYSA-N
MW444.69 g/mol
LogP4.52
Rot. Bonds7

About 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-(methoxymethoxy)ethanol

1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-(methoxymethoxy)ethanol (PubChem CID 67345152) has the molecular formula C17H16BrClFN3O3 and a molecular weight of 444.69 g/mol. Its IUPAC name is 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-(methoxymethoxy)ethanol.

Molecular Properties

Compound Name1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-(methoxymethoxy)ethanol
PubChem CID67345152
Molecular FormulaC17H16BrClFN3O3
Molecular Weight444.69 g/mol
Exact Mass443.00
IUPAC Name1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-(methoxymethoxy)ethanol
SMILESCOCOCC(O)c1cc2[nH]cnc2c(F)c1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C17H16BrClFN3O3/c1-25-8-26-6-14(24)10-5-13-17(22-7-21-13)15(20)16(10)23-12-3-2-9(18)4-11(12)19/h2-5,7,14,23-24H,6,8H2,1H3,(H,21,22)
InChIKeyTVXLMVMKYLHBJX-UHFFFAOYSA-N
XLogP4.52
TPSA79.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.69
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-(methoxymethoxy)ethanol?
The IUPAC name of 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-(methoxymethoxy)ethanol (CID 67345152) is 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-(methoxymethoxy)ethanol.
What is the SMILES notation for 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-(methoxymethoxy)ethanol?
The canonical SMILES for 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-(methoxymethoxy)ethanol is COCOCC(O)c1cc2[nH]cnc2c(F)c1Nc1ccc(Br)cc1Cl.
What is the InChIKey of 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-(methoxymethoxy)ethanol?
The InChIKey is TVXLMVMKYLHBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClFN3O3/c1-25-8-26-6-14(24)10-5-13-17(22-7-21-13)15(20)16(10)23-12-3-2-9(18)4-11(12)19/h2-5,7,14,23-24H,6,8H2,1H3,(H,21,22).
What are the key properties of 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-(methoxymethoxy)ethanol?
1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-(methoxymethoxy)ethanol has a molecular weight of 444.69 g/mol, XLogP of 4.52, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-(methoxymethoxy)ethanol is sourced from PubChem (CID 67345152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).