1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol

C15H13Br2F3N2O2 — CID 158396497

IUPAC1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol
SMILESCC(=O)c1cncc(Br)c1.CC(O)(c1cncc(Br)c1)C(F)(F)F
InChIInChI=1S/C8H7BrF3NO.C7H6BrNO/c1-7(14,8(10,11)12)5-2-6(9)4-13-3-5;1-5(10)6-2-7(8)4-9-3-6/h2-4,14H,1H3;2-4H,1H3
InChIKeyGXPJRGMAZMGOCJ-UHFFFAOYSA-N
MW470.08 g/mol
LogP4.66
Rot. Bonds2

About 1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol

1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol (PubChem CID 158396497) has the molecular formula C15H13Br2F3N2O2 and a molecular weight of 470.08 g/mol. Its IUPAC name is 1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol
PubChem CID158396497
Molecular FormulaC15H13Br2F3N2O2
Molecular Weight470.08 g/mol
Exact Mass467.93
IUPAC Name1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol
SMILESCC(=O)c1cncc(Br)c1.CC(O)(c1cncc(Br)c1)C(F)(F)F
InChIInChI=1S/C8H7BrF3NO.C7H6BrNO/c1-7(14,8(10,11)12)5-2-6(9)4-13-3-5;1-5(10)6-2-7(8)4-9-3-6/h2-4,14H,1H3;2-4H,1H3
InChIKeyGXPJRGMAZMGOCJ-UHFFFAOYSA-N
XLogP4.66
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.08
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol with MolForge

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Related Compounds

5-Bromonicotinic acid
CID 88707
5-Bromo-2-fluoropyridine-3-carboxylic acid
CID 24721371
5,6-Dibromopyridine-3-carboxylic acid
CID 901418
2,5-Dibromopyridine-3-carboxylic acid
CID 4738389
5-Bromo-4-methylnicotinic acid
CID 7060675
5-Bromo-2-trifluoromethyl-3-pyridinecarboxylic acid
CID 10945498
5-Bromo-6-fluoropyridine-3-carboxylic acid
CID 45158843
6-Bromo-5-methylpyridine-3-carboxylic acid
CID 54127574
5-Bromo-2-(difluoromethyl)pyridine-3-carboxylic acid
CID 129958346
6-Bromo-5-(trifluoromethyl)nicotinic acid
CID 56973635
5-(1,1,1-Trifluoro-2-hydroxypropan-2-yl)pyridine-3-carbaldehyde
CID 86703084
4-(3-Bromo-5-carboxy-4-pyridinyl)-5-(4-fluorophenyl)pyridine-3-carboxylic acid
CID 90831303

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol (CID 158396497) is 1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol is CC(=O)c1cncc(Br)c1.CC(O)(c1cncc(Br)c1)C(F)(F)F.
What is the InChIKey of 1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol?
The InChIKey is GXPJRGMAZMGOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF3NO.C7H6BrNO/c1-7(14,8(10,11)12)5-2-6(9)4-13-3-5;1-5(10)6-2-7(8)4-9-3-6/h2-4,14H,1H3;2-4H,1H3.
What are the key properties of 1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol?
1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol has a molecular weight of 470.08 g/mol, XLogP of 4.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 158396497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).