1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]-2-hydroxyethanone

C16H11BrClFN2O2 — CID 58324269

IUPAC1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]-2-hydroxyethanone
SMILESO=C(CO)c1cc2[nH]cnc2c(F)c1Cc1ccc(Br)cc1Cl
InChIInChI=1S/C16H11BrClFN2O2/c17-9-2-1-8(12(18)4-9)3-11-10(14(23)6-22)5-13-16(15(11)19)21-7-20-13/h1-2,4-5,7,22H,3,6H2,(H,20,21)
InChIKeyLKAOTORLRMBHNL-UHFFFAOYSA-N
MW397.63 g/mol
LogP3.88
Rot. Bonds4

About 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]-2-hydroxyethanone

1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]-2-hydroxyethanone (PubChem CID 58324269) has the molecular formula C16H11BrClFN2O2 and a molecular weight of 397.63 g/mol. Its IUPAC name is 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]-2-hydroxyethanone
PubChem CID58324269
Molecular FormulaC16H11BrClFN2O2
Molecular Weight397.63 g/mol
Exact Mass395.97
IUPAC Name1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]-2-hydroxyethanone
SMILESO=C(CO)c1cc2[nH]cnc2c(F)c1Cc1ccc(Br)cc1Cl
InChIInChI=1S/C16H11BrClFN2O2/c17-9-2-1-8(12(18)4-9)3-11-10(14(23)6-22)5-13-16(15(11)19)21-7-20-13/h1-2,4-5,7,22H,3,6H2,(H,20,21)
InChIKeyLKAOTORLRMBHNL-UHFFFAOYSA-N
XLogP3.88
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.63
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]-2-hydroxyethanone?
The IUPAC name of 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]-2-hydroxyethanone (CID 58324269) is 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]-2-hydroxyethanone is O=C(CO)c1cc2[nH]cnc2c(F)c1Cc1ccc(Br)cc1Cl.
What is the InChIKey of 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]-2-hydroxyethanone?
The InChIKey is LKAOTORLRMBHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClFN2O2/c17-9-2-1-8(12(18)4-9)3-11-10(14(23)6-22)5-13-16(15(11)19)21-7-20-13/h1-2,4-5,7,22H,3,6H2,(H,20,21).
What are the key properties of 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]-2-hydroxyethanone?
1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]-2-hydroxyethanone has a molecular weight of 397.63 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]-2-hydroxyethanone is sourced from PubChem (CID 58324269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).