1-(5-bromo-2-fluorophenyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one

C21H17BrFNO — CID 58267192

IUPAC1-(5-bromo-2-fluorophenyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one
SMILESCc1cc(-c2ccc(CC(=O)Cc3cc(Br)ccc3F)cc2)ccn1
InChIInChI=1S/C21H17BrFNO/c1-14-10-17(8-9-24-14)16-4-2-15(3-5-16)11-20(25)13-18-12-19(22)6-7-21(18)23/h2-10,12H,11,13H2,1H3
InChIKeyXKXAMIKEBBGFBT-UHFFFAOYSA-N
MW398.28 g/mol
LogP5.31
Rot. Bonds5

About 1-(5-bromo-2-fluorophenyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one

1-(5-bromo-2-fluorophenyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one (PubChem CID 58267192) has the molecular formula C21H17BrFNO and a molecular weight of 398.28 g/mol. Its IUPAC name is 1-(5-bromo-2-fluorophenyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-(5-bromo-2-fluorophenyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one
PubChem CID58267192
Molecular FormulaC21H17BrFNO
Molecular Weight398.28 g/mol
Exact Mass397.05
IUPAC Name1-(5-bromo-2-fluorophenyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one
SMILESCc1cc(-c2ccc(CC(=O)Cc3cc(Br)ccc3F)cc2)ccn1
InChIInChI=1S/C21H17BrFNO/c1-14-10-17(8-9-24-14)16-4-2-15(3-5-16)11-20(25)13-18-12-19(22)6-7-21(18)23/h2-10,12H,11,13H2,1H3
InChIKeyXKXAMIKEBBGFBT-UHFFFAOYSA-N
XLogP5.31
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.28
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(5-bromo-2-fluorophenyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-fluorophenyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one?
The IUPAC name of 1-(5-bromo-2-fluorophenyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one (CID 58267192) is 1-(5-bromo-2-fluorophenyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one.
What is the SMILES notation for 1-(5-bromo-2-fluorophenyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one?
The canonical SMILES for 1-(5-bromo-2-fluorophenyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one is Cc1cc(-c2ccc(CC(=O)Cc3cc(Br)ccc3F)cc2)ccn1.
What is the InChIKey of 1-(5-bromo-2-fluorophenyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one?
The InChIKey is XKXAMIKEBBGFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrFNO/c1-14-10-17(8-9-24-14)16-4-2-15(3-5-16)11-20(25)13-18-12-19(22)6-7-21(18)23/h2-10,12H,11,13H2,1H3.
What are the key properties of 1-(5-bromo-2-fluorophenyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one?
1-(5-bromo-2-fluorophenyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one has a molecular weight of 398.28 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-fluorophenyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one is sourced from PubChem (CID 58267192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).