3-(3-bromophenyl)-1-(2-fluoro-6-methyl-4-pyridinyl)-3-(2-methylphenyl)propan-1-one

C22H19BrFNO — CID 66666197

IUPAC3-(3-bromophenyl)-1-(2-fluoro-6-methyl-4-pyridinyl)-3-(2-methylphenyl)propan-1-one
SMILESCc1cc(C(=O)CC(c2cccc(Br)c2)c2ccccc2C)cc(F)n1
InChIInChI=1S/C22H19BrFNO/c1-14-6-3-4-9-19(14)20(16-7-5-8-18(23)11-16)13-21(26)17-10-15(2)25-22(24)12-17/h3-12,20H,13H2,1-2H3
InChIKeyTVFUDBHORQDSGL-UHFFFAOYSA-N
MW412.30 g/mol
LogP6.00
Rot. Bonds5

About 3-(3-bromophenyl)-1-(2-fluoro-6-methyl-4-pyridinyl)-3-(2-methylphenyl)propan-1-one

3-(3-bromophenyl)-1-(2-fluoro-6-methyl-4-pyridinyl)-3-(2-methylphenyl)propan-1-one (PubChem CID 66666197) has the molecular formula C22H19BrFNO and a molecular weight of 412.30 g/mol. Its IUPAC name is 3-(3-bromophenyl)-1-(2-fluoro-6-methyl-4-pyridinyl)-3-(2-methylphenyl)propan-1-one.

Molecular Properties

Compound Name3-(3-bromophenyl)-1-(2-fluoro-6-methyl-4-pyridinyl)-3-(2-methylphenyl)propan-1-one
PubChem CID66666197
Molecular FormulaC22H19BrFNO
Molecular Weight412.30 g/mol
Exact Mass411.06
IUPAC Name3-(3-bromophenyl)-1-(2-fluoro-6-methyl-4-pyridinyl)-3-(2-methylphenyl)propan-1-one
SMILESCc1cc(C(=O)CC(c2cccc(Br)c2)c2ccccc2C)cc(F)n1
InChIInChI=1S/C22H19BrFNO/c1-14-6-3-4-9-19(14)20(16-7-5-8-18(23)11-16)13-21(26)17-10-15(2)25-22(24)12-17/h3-12,20H,13H2,1-2H3
InChIKeyTVFUDBHORQDSGL-UHFFFAOYSA-N
XLogP6.00
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.30
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-1-(2-fluoro-6-methyl-4-pyridinyl)-3-(2-methylphenyl)propan-1-one?
The IUPAC name of 3-(3-bromophenyl)-1-(2-fluoro-6-methyl-4-pyridinyl)-3-(2-methylphenyl)propan-1-one (CID 66666197) is 3-(3-bromophenyl)-1-(2-fluoro-6-methyl-4-pyridinyl)-3-(2-methylphenyl)propan-1-one.
What is the SMILES notation for 3-(3-bromophenyl)-1-(2-fluoro-6-methyl-4-pyridinyl)-3-(2-methylphenyl)propan-1-one?
The canonical SMILES for 3-(3-bromophenyl)-1-(2-fluoro-6-methyl-4-pyridinyl)-3-(2-methylphenyl)propan-1-one is Cc1cc(C(=O)CC(c2cccc(Br)c2)c2ccccc2C)cc(F)n1.
What is the InChIKey of 3-(3-bromophenyl)-1-(2-fluoro-6-methyl-4-pyridinyl)-3-(2-methylphenyl)propan-1-one?
The InChIKey is TVFUDBHORQDSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrFNO/c1-14-6-3-4-9-19(14)20(16-7-5-8-18(23)11-16)13-21(26)17-10-15(2)25-22(24)12-17/h3-12,20H,13H2,1-2H3.
What are the key properties of 3-(3-bromophenyl)-1-(2-fluoro-6-methyl-4-pyridinyl)-3-(2-methylphenyl)propan-1-one?
3-(3-bromophenyl)-1-(2-fluoro-6-methyl-4-pyridinyl)-3-(2-methylphenyl)propan-1-one has a molecular weight of 412.30 g/mol, XLogP of 6.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-1-(2-fluoro-6-methyl-4-pyridinyl)-3-(2-methylphenyl)propan-1-one is sourced from PubChem (CID 66666197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).