2-bromo-5-(trifluoromethyl)pyridine;1-(4-fluorophenyl)ethanone;1-(4-fluorophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone

C28H19BrF8N2O2 — CID 157050865

IUPAC2-bromo-5-(trifluoromethyl)pyridine;1-(4-fluorophenyl)ethanone;1-(4-fluorophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESCC(=O)c1ccc(F)cc1.FC(F)(F)c1ccc(Br)nc1.O=C(Cc1ccc(C(F)(F)F)cn1)c1ccc(F)cc1
InChIInChI=1S/C14H9F4NO.C8H7FO.C6H3BrF3N/c15-11-4-1-9(2-5-11)13(20)7-12-6-3-10(8-19-12)14(16,17)18;1-6(10)7-2-4-8(9)5-3-7;7-5-2-1-4(3-11-5)6(8,9)10/h1-6,8H,7H2;2-5H,1H3;1-3H
InChIKeyAAEOOYOTULPYLQ-UHFFFAOYSA-N
MW647.36 g/mol
LogP8.56
Rot. Bonds4

About 2-bromo-5-(trifluoromethyl)pyridine;1-(4-fluorophenyl)ethanone;1-(4-fluorophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone

2-bromo-5-(trifluoromethyl)pyridine;1-(4-fluorophenyl)ethanone;1-(4-fluorophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone (PubChem CID 157050865) has the molecular formula C28H19BrF8N2O2 and a molecular weight of 647.36 g/mol. Its IUPAC name is 2-bromo-5-(trifluoromethyl)pyridine;1-(4-fluorophenyl)ethanone;1-(4-fluorophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name2-bromo-5-(trifluoromethyl)pyridine;1-(4-fluorophenyl)ethanone;1-(4-fluorophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone
PubChem CID157050865
Molecular FormulaC28H19BrF8N2O2
Molecular Weight647.36 g/mol
Exact Mass646.05
IUPAC Name2-bromo-5-(trifluoromethyl)pyridine;1-(4-fluorophenyl)ethanone;1-(4-fluorophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESCC(=O)c1ccc(F)cc1.FC(F)(F)c1ccc(Br)nc1.O=C(Cc1ccc(C(F)(F)F)cn1)c1ccc(F)cc1
InChIInChI=1S/C14H9F4NO.C8H7FO.C6H3BrF3N/c15-11-4-1-9(2-5-11)13(20)7-12-6-3-10(8-19-12)14(16,17)18;1-6(10)7-2-4-8(9)5-3-7;7-5-2-1-4(3-11-5)6(8,9)10/h1-6,8H,7H2;2-5H,1H3;1-3H
InChIKeyAAEOOYOTULPYLQ-UHFFFAOYSA-N
XLogP8.56
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.36
LogP ≤ 58.56
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
2-Methyl-1-phenyl-4-pyridin-2-yl-2-(2-pyridin-2-ylethyl)butan-1-one
CID 238484
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
10,10-Bis[[2-(trifluoromethyl)-4-pyridinyl]methyl]anthracen-9-one
CID 155517409
2-[(3R,4S)-3-(4-bromophenyl)-4-(4-fluorobenzoyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]-1-phenylethanone bromide
CID 162668981
2-(5-Bromopyridin-2-yl)-1-(2,4-difluorophenyl)-2,2-difluoroethanone
CID 10545637
2-Picolinium, 1,1'-(p',p'-biphenylylenebis(carbonylmethyl))di-, dibromide
CID 88448
Pyridinium, 1,1'-(4,4'-biphenylylenebis(2-oxoethylene))bis(2,3-dimethyl-, dibromide
CID 205928
2-Picolinium, 1,1'-(4'',beta-phenethylenebis(carbonylmethyl))di-, dibromide
CID 3047910
2-Picolinium, 1,1'-(p-phenylenebis(carbonylmethy))di-, dibromide
CID 3047914
1-(2-Bromophenyl)-2-phenyl-2-pyridin-2-ylethanone
CID 90680419

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(trifluoromethyl)pyridine;1-(4-fluorophenyl)ethanone;1-(4-fluorophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone?
The IUPAC name of 2-bromo-5-(trifluoromethyl)pyridine;1-(4-fluorophenyl)ethanone;1-(4-fluorophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone (CID 157050865) is 2-bromo-5-(trifluoromethyl)pyridine;1-(4-fluorophenyl)ethanone;1-(4-fluorophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone.
What is the SMILES notation for 2-bromo-5-(trifluoromethyl)pyridine;1-(4-fluorophenyl)ethanone;1-(4-fluorophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone?
The canonical SMILES for 2-bromo-5-(trifluoromethyl)pyridine;1-(4-fluorophenyl)ethanone;1-(4-fluorophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone is CC(=O)c1ccc(F)cc1.FC(F)(F)c1ccc(Br)nc1.O=C(Cc1ccc(C(F)(F)F)cn1)c1ccc(F)cc1.
What is the InChIKey of 2-bromo-5-(trifluoromethyl)pyridine;1-(4-fluorophenyl)ethanone;1-(4-fluorophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone?
The InChIKey is AAEOOYOTULPYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F4NO.C8H7FO.C6H3BrF3N/c15-11-4-1-9(2-5-11)13(20)7-12-6-3-10(8-19-12)14(16,17)18;1-6(10)7-2-4-8(9)5-3-7;7-5-2-1-4(3-11-5)6(8,9)10/h1-6,8H,7H2;2-5H,1H3;1-3H.
What are the key properties of 2-bromo-5-(trifluoromethyl)pyridine;1-(4-fluorophenyl)ethanone;1-(4-fluorophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone?
2-bromo-5-(trifluoromethyl)pyridine;1-(4-fluorophenyl)ethanone;1-(4-fluorophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone has a molecular weight of 647.36 g/mol, XLogP of 8.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(trifluoromethyl)pyridine;1-(4-fluorophenyl)ethanone;1-(4-fluorophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 157050865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).