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

C17H13BrClFN2O — CID 58324249

IUPAC1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]propan-1-one
SMILESCCC(=O)c1cc2[nH]cnc2c(F)c1Cc1ccc(Br)cc1Cl
InChIInChI=1S/C17H13BrClFN2O/c1-2-15(23)11-7-14-17(22-8-21-14)16(20)12(11)5-9-3-4-10(18)6-13(9)19/h3-4,6-8H,2,5H2,1H3,(H,21,22)
InChIKeyHNCUSOSMKAIASK-UHFFFAOYSA-N
MW395.66 g/mol
LogP5.30
Rot. Bonds4

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

1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]propan-1-one (PubChem CID 58324249) has the molecular formula C17H13BrClFN2O and a molecular weight of 395.66 g/mol. Its IUPAC name is 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]propan-1-one
PubChem CID58324249
Molecular FormulaC17H13BrClFN2O
Molecular Weight395.66 g/mol
Exact Mass393.99
IUPAC Name1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]propan-1-one
SMILESCCC(=O)c1cc2[nH]cnc2c(F)c1Cc1ccc(Br)cc1Cl
InChIInChI=1S/C17H13BrClFN2O/c1-2-15(23)11-7-14-17(22-8-21-14)16(20)12(11)5-9-3-4-10(18)6-13(9)19/h3-4,6-8H,2,5H2,1H3,(H,21,22)
InChIKeyHNCUSOSMKAIASK-UHFFFAOYSA-N
XLogP5.30
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.66
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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]propan-1-one?
The IUPAC name of 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]propan-1-one (CID 58324249) is 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]propan-1-one.
What is the SMILES notation for 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]propan-1-one?
The canonical SMILES for 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]propan-1-one is CCC(=O)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]propan-1-one?
The InChIKey is HNCUSOSMKAIASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClFN2O/c1-2-15(23)11-7-14-17(22-8-21-14)16(20)12(11)5-9-3-4-10(18)6-13(9)19/h3-4,6-8H,2,5H2,1H3,(H,21,22).
What are the key properties of 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]propan-1-one?
1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]propan-1-one has a molecular weight of 395.66 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 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]propan-1-one is sourced from PubChem (CID 58324249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).