2-[4-(2-amino-1H-imidazol-5-yl)phenyl]-1-(4-bromo-2-fluorophenyl)ethanone

C17H13BrFN3O — CID 159519979

IUPAC2-[4-(2-amino-1H-imidazol-5-yl)phenyl]-1-(4-bromo-2-fluorophenyl)ethanone
SMILESNc1ncc(-c2ccc(CC(=O)c3ccc(Br)cc3F)cc2)[nH]1
InChIInChI=1S/C17H13BrFN3O/c18-12-5-6-13(14(19)8-12)16(23)7-10-1-3-11(4-2-10)15-9-21-17(20)22-15/h1-6,8-9H,7H2,(H3,20,21,22)
InChIKeyMBRLKVNJSUKPEN-UHFFFAOYSA-N
MW374.21 g/mol
LogP3.99
Rot. Bonds4

About 2-[4-(2-amino-1H-imidazol-5-yl)phenyl]-1-(4-bromo-2-fluorophenyl)ethanone

2-[4-(2-amino-1H-imidazol-5-yl)phenyl]-1-(4-bromo-2-fluorophenyl)ethanone (PubChem CID 159519979) has the molecular formula C17H13BrFN3O and a molecular weight of 374.21 g/mol. Its IUPAC name is 2-[4-(2-amino-1H-imidazol-5-yl)phenyl]-1-(4-bromo-2-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[4-(2-amino-1H-imidazol-5-yl)phenyl]-1-(4-bromo-2-fluorophenyl)ethanone
PubChem CID159519979
Molecular FormulaC17H13BrFN3O
Molecular Weight374.21 g/mol
Exact Mass373.02
IUPAC Name2-[4-(2-amino-1H-imidazol-5-yl)phenyl]-1-(4-bromo-2-fluorophenyl)ethanone
SMILESNc1ncc(-c2ccc(CC(=O)c3ccc(Br)cc3F)cc2)[nH]1
InChIInChI=1S/C17H13BrFN3O/c18-12-5-6-13(14(19)8-12)16(23)7-10-1-3-11(4-2-10)15-9-21-17(20)22-15/h1-6,8-9H,7H2,(H3,20,21,22)
InChIKeyMBRLKVNJSUKPEN-UHFFFAOYSA-N
XLogP3.99
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.21
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-amino-1H-imidazol-5-yl)phenyl]-1-(4-bromo-2-fluorophenyl)ethanone?
The IUPAC name of 2-[4-(2-amino-1H-imidazol-5-yl)phenyl]-1-(4-bromo-2-fluorophenyl)ethanone (CID 159519979) is 2-[4-(2-amino-1H-imidazol-5-yl)phenyl]-1-(4-bromo-2-fluorophenyl)ethanone.
What is the SMILES notation for 2-[4-(2-amino-1H-imidazol-5-yl)phenyl]-1-(4-bromo-2-fluorophenyl)ethanone?
The canonical SMILES for 2-[4-(2-amino-1H-imidazol-5-yl)phenyl]-1-(4-bromo-2-fluorophenyl)ethanone is Nc1ncc(-c2ccc(CC(=O)c3ccc(Br)cc3F)cc2)[nH]1.
What is the InChIKey of 2-[4-(2-amino-1H-imidazol-5-yl)phenyl]-1-(4-bromo-2-fluorophenyl)ethanone?
The InChIKey is MBRLKVNJSUKPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFN3O/c18-12-5-6-13(14(19)8-12)16(23)7-10-1-3-11(4-2-10)15-9-21-17(20)22-15/h1-6,8-9H,7H2,(H3,20,21,22).
What are the key properties of 2-[4-(2-amino-1H-imidazol-5-yl)phenyl]-1-(4-bromo-2-fluorophenyl)ethanone?
2-[4-(2-amino-1H-imidazol-5-yl)phenyl]-1-(4-bromo-2-fluorophenyl)ethanone has a molecular weight of 374.21 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-amino-1H-imidazol-5-yl)phenyl]-1-(4-bromo-2-fluorophenyl)ethanone is sourced from PubChem (CID 159519979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).