1-(6-bromo-3-pyridinyl)ethanone;1-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethanone

C21H16BrF3N2O2 — CID 163521177

IUPAC1-(6-bromo-3-pyridinyl)ethanone;1-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethanone
SMILESCC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)nc1.CC(=O)c1ccc(Br)nc1
InChIInChI=1S/C14H10F3NO.C7H6BrNO/c1-9(19)11-5-6-13(18-8-11)10-3-2-4-12(7-10)14(15,16)17;1-5(10)6-2-3-7(8)9-4-6/h2-8H,1H3;2-4H,1H3
InChIKeyDKYATNZEKCLBTD-UHFFFAOYSA-N
MW465.27 g/mol
LogP6.02
Rot. Bonds3

About 1-(6-bromo-3-pyridinyl)ethanone;1-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethanone

1-(6-bromo-3-pyridinyl)ethanone;1-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethanone (PubChem CID 163521177) has the molecular formula C21H16BrF3N2O2 and a molecular weight of 465.27 g/mol. Its IUPAC name is 1-(6-bromo-3-pyridinyl)ethanone;1-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-(6-bromo-3-pyridinyl)ethanone;1-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethanone
PubChem CID163521177
Molecular FormulaC21H16BrF3N2O2
Molecular Weight465.27 g/mol
Exact Mass464.03
IUPAC Name1-(6-bromo-3-pyridinyl)ethanone;1-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethanone
SMILESCC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)nc1.CC(=O)c1ccc(Br)nc1
InChIInChI=1S/C14H10F3NO.C7H6BrNO/c1-9(19)11-5-6-13(18-8-11)10-3-2-4-12(7-10)14(15,16)17;1-5(10)6-2-3-7(8)9-4-6/h2-8H,1H3;2-4H,1H3
InChIKeyDKYATNZEKCLBTD-UHFFFAOYSA-N
XLogP6.02
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.27
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-Fluorophenyl)[6-(4-fluorophenyl)-3-pyridinyl]methanone
CID 1485789
3-bromo-2,6-dimethyl-5-[6-[3-(trifluoromethyl)phenyl]pyridin-3-yl]-1H-pyridin-4-one
CID 44529351
3-methyl-2-[6-[6-(trifluoromethyl)-3-pyridyl]-3-pyridyl]-1H-quinolin-4-one
CID 67615767
N-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-N-methyl-2-phenyl-3-pyridinecarboxamide
CID 44389651
2-Methyl-1-phenyl-4-pyridin-2-yl-2-(2-pyridin-2-ylethyl)butan-1-one
CID 238484
2-(Pyridin-2-yl)-1-(pyridin-3-yl)ethan-1-one
CID 322129
1-(4-Bromophenyl)-2-(pyridin-2-yl)ethan-1-one
CID 22719885
1-Phenyl-4-(pyridin-2-yl)-2-[2-(pyridin-2-yl)ethyl]butan-1-one
CID 238483
2-(5-Bromopyridin-2-yl)-1-(2,4-difluorophenyl)-2,2-difluoroethanone
CID 10545637
[1-(Cyclopropylmethyl)-3-piperidyl]-(6-phenyl-3-pyridyl)methanone
CID 121478931
3-(3-(Trifluoromethyl)benzoyl)pyridine
CID 14820342
(E)-3-(2,6-difluorophenyl)-1-[6-(2,3-dimethylphenyl)-3-pyridinyl]prop-2-en-1-one
CID 46880720

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-3-pyridinyl)ethanone;1-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethanone?
The IUPAC name of 1-(6-bromo-3-pyridinyl)ethanone;1-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethanone (CID 163521177) is 1-(6-bromo-3-pyridinyl)ethanone;1-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethanone.
What is the SMILES notation for 1-(6-bromo-3-pyridinyl)ethanone;1-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethanone?
The canonical SMILES for 1-(6-bromo-3-pyridinyl)ethanone;1-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethanone is CC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)nc1.CC(=O)c1ccc(Br)nc1.
What is the InChIKey of 1-(6-bromo-3-pyridinyl)ethanone;1-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethanone?
The InChIKey is DKYATNZEKCLBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO.C7H6BrNO/c1-9(19)11-5-6-13(18-8-11)10-3-2-4-12(7-10)14(15,16)17;1-5(10)6-2-3-7(8)9-4-6/h2-8H,1H3;2-4H,1H3.
What are the key properties of 1-(6-bromo-3-pyridinyl)ethanone;1-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethanone?
1-(6-bromo-3-pyridinyl)ethanone;1-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethanone has a molecular weight of 465.27 g/mol, XLogP of 6.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-3-pyridinyl)ethanone;1-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethanone is sourced from PubChem (CID 163521177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).