5,6-dibromo-1-methyl-2-[6-(2,2,3,3,3-pentafluoropropoxy)-3-pyridinyl]benzimidazole

C16H10Br2F5N3O — CID 170775648

IUPAC5,6-dibromo-1-methyl-2-[6-(2,2,3,3,3-pentafluoropropoxy)-3-pyridinyl]benzimidazole
SMILESCn1c(-c2ccc(OCC(F)(F)C(F)(F)F)nc2)nc2cc(Br)c(Br)cc21
InChIInChI=1S/C16H10Br2F5N3O/c1-26-12-5-10(18)9(17)4-11(12)25-14(26)8-2-3-13(24-6-8)27-7-15(19,20)16(21,22)23/h2-6H,7H2,1H3
InChIKeyMMQAIDZOFWAOPL-UHFFFAOYSA-N
MW515.07 g/mol
LogP5.74
Rot. Bonds4

About 5,6-dibromo-1-methyl-2-[6-(2,2,3,3,3-pentafluoropropoxy)-3-pyridinyl]benzimidazole

5,6-dibromo-1-methyl-2-[6-(2,2,3,3,3-pentafluoropropoxy)-3-pyridinyl]benzimidazole (PubChem CID 170775648) has the molecular formula C16H10Br2F5N3O and a molecular weight of 515.07 g/mol. Its IUPAC name is 5,6-dibromo-1-methyl-2-[6-(2,2,3,3,3-pentafluoropropoxy)-3-pyridinyl]benzimidazole.

Molecular Properties

Compound Name5,6-dibromo-1-methyl-2-[6-(2,2,3,3,3-pentafluoropropoxy)-3-pyridinyl]benzimidazole
PubChem CID170775648
Molecular FormulaC16H10Br2F5N3O
Molecular Weight515.07 g/mol
Exact Mass512.91
IUPAC Name5,6-dibromo-1-methyl-2-[6-(2,2,3,3,3-pentafluoropropoxy)-3-pyridinyl]benzimidazole
SMILESCn1c(-c2ccc(OCC(F)(F)C(F)(F)F)nc2)nc2cc(Br)c(Br)cc21
InChIInChI=1S/C16H10Br2F5N3O/c1-26-12-5-10(18)9(17)4-11(12)25-14(26)8-2-3-13(24-6-8)27-7-15(19,20)16(21,22)23/h2-6H,7H2,1H3
InChIKeyMMQAIDZOFWAOPL-UHFFFAOYSA-N
XLogP5.74
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.07
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-[4-(2,2,2-trifluoroethoxy)phenyl]imidazo[4,5-c]pyridine
CID 167807575
2-[3-methyl-6-(2,2,2-trifluoroethoxy)imidazo[4,5-c]pyridin-2-yl]-5-(trifluoromethyl)pyridine-3-sulfinate
CID 121463266
6-(4-chlorophenyl)-2-[6-(2-hydroxyethoxy)-3-pyridinyl]-3-methylquinazolin-4-one
CID 143175130
[1-methyl-2-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]methanol
CID 122424190
ethane;3-methyl-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine
CID 142362542
[2-(3-bromo-4-methoxyphenyl)-1-methylbenzimidazol-5-yl]methanamine
CID 65040239
2-(2,2,3,3,3-pentafluoropropoxy)-6-[6-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]pyridine
CID 12008503
2-(4-bromophenyl)-1-methylbenzimidazol-5-amine
CID 83969010
5-bromo-1-methyl-2-(1-methylbenzimidazol-5-yl)benzimidazole
CID 177401759
5-(5-fluoro-1-methylbenzimidazol-2-yl)pyridin-3-ol
CID 63850836
2-(4-bromophenyl)-1-methylbenzimidazole-5-carboxylic acid
CID 63893020
3-iodo-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrazolo[1,5-a]pyridine
CID 134544078

Frequently Asked Questions

What is the IUPAC name of 5,6-dibromo-1-methyl-2-[6-(2,2,3,3,3-pentafluoropropoxy)-3-pyridinyl]benzimidazole?
The IUPAC name of 5,6-dibromo-1-methyl-2-[6-(2,2,3,3,3-pentafluoropropoxy)-3-pyridinyl]benzimidazole (CID 170775648) is 5,6-dibromo-1-methyl-2-[6-(2,2,3,3,3-pentafluoropropoxy)-3-pyridinyl]benzimidazole.
What is the SMILES notation for 5,6-dibromo-1-methyl-2-[6-(2,2,3,3,3-pentafluoropropoxy)-3-pyridinyl]benzimidazole?
The canonical SMILES for 5,6-dibromo-1-methyl-2-[6-(2,2,3,3,3-pentafluoropropoxy)-3-pyridinyl]benzimidazole is Cn1c(-c2ccc(OCC(F)(F)C(F)(F)F)nc2)nc2cc(Br)c(Br)cc21.
What is the InChIKey of 5,6-dibromo-1-methyl-2-[6-(2,2,3,3,3-pentafluoropropoxy)-3-pyridinyl]benzimidazole?
The InChIKey is MMQAIDZOFWAOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Br2F5N3O/c1-26-12-5-10(18)9(17)4-11(12)25-14(26)8-2-3-13(24-6-8)27-7-15(19,20)16(21,22)23/h2-6H,7H2,1H3.
What are the key properties of 5,6-dibromo-1-methyl-2-[6-(2,2,3,3,3-pentafluoropropoxy)-3-pyridinyl]benzimidazole?
5,6-dibromo-1-methyl-2-[6-(2,2,3,3,3-pentafluoropropoxy)-3-pyridinyl]benzimidazole has a molecular weight of 515.07 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dibromo-1-methyl-2-[6-(2,2,3,3,3-pentafluoropropoxy)-3-pyridinyl]benzimidazole is sourced from PubChem (CID 170775648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).