1-(4-bromophenyl)-2-phenyl-2-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]ethanone

C20H15BrF3NO3S — CID 4202796

IUPAC1-(4-bromophenyl)-2-phenyl-2-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]ethanone
SMILESO=C(c1ccc(Br)cc1)C(c1ccccc1)C1C=CN(S(=O)(=O)C(F)(F)F)C=C1
InChIInChI=1S/C20H15BrF3NO3S/c21-17-8-6-16(7-9-17)19(26)18(14-4-2-1-3-5-14)15-10-12-25(13-11-15)29(27,28)20(22,23)24/h1-13,15,18H
InChIKeyFMXAVRGMYREVFK-UHFFFAOYSA-N
MW486.31 g/mol
LogP5.22
Rot. Bonds5

About 1-(4-bromophenyl)-2-phenyl-2-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]ethanone

1-(4-bromophenyl)-2-phenyl-2-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]ethanone (PubChem CID 4202796) has the molecular formula C20H15BrF3NO3S and a molecular weight of 486.31 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-phenyl-2-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-phenyl-2-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]ethanone
PubChem CID4202796
Molecular FormulaC20H15BrF3NO3S
Molecular Weight486.31 g/mol
Exact Mass484.99
IUPAC Name1-(4-bromophenyl)-2-phenyl-2-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]ethanone
SMILESO=C(c1ccc(Br)cc1)C(c1ccccc1)C1C=CN(S(=O)(=O)C(F)(F)F)C=C1
InChIInChI=1S/C20H15BrF3NO3S/c21-17-8-6-16(7-9-17)19(26)18(14-4-2-1-3-5-14)15-10-12-25(13-11-15)29(27,28)20(22,23)24/h1-13,15,18H
InChIKeyFMXAVRGMYREVFK-UHFFFAOYSA-N
XLogP5.22
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.31
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-phenyl-2-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-phenyl-2-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]ethanone (CID 4202796) is 1-(4-bromophenyl)-2-phenyl-2-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-phenyl-2-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-phenyl-2-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]ethanone is O=C(c1ccc(Br)cc1)C(c1ccccc1)C1C=CN(S(=O)(=O)C(F)(F)F)C=C1.
What is the InChIKey of 1-(4-bromophenyl)-2-phenyl-2-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]ethanone?
The InChIKey is FMXAVRGMYREVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrF3NO3S/c21-17-8-6-16(7-9-17)19(26)18(14-4-2-1-3-5-14)15-10-12-25(13-11-15)29(27,28)20(22,23)24/h1-13,15,18H.
What are the key properties of 1-(4-bromophenyl)-2-phenyl-2-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]ethanone?
1-(4-bromophenyl)-2-phenyl-2-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]ethanone has a molecular weight of 486.31 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-phenyl-2-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]ethanone is sourced from PubChem (CID 4202796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).