1-(6-bromo-3-pyridinyl)ethanone;2-(6-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol

C15H13Br2F3N2O2 — CID 167693535

IUPAC1-(6-bromo-3-pyridinyl)ethanone;2-(6-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol
SMILESCC(=O)c1ccc(Br)nc1.CC(O)(c1ccc(Br)nc1)C(F)(F)F
InChIInChI=1S/C8H7BrF3NO.C7H6BrNO/c1-7(14,8(10,11)12)5-2-3-6(9)13-4-5;1-5(10)6-2-3-7(8)9-4-6/h2-4,14H,1H3;2-4H,1H3
InChIKeyXHOTUYRYKDFKKL-UHFFFAOYSA-N
MW470.08 g/mol
LogP4.66
Rot. Bonds2

About 1-(6-bromo-3-pyridinyl)ethanone;2-(6-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol

1-(6-bromo-3-pyridinyl)ethanone;2-(6-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol (PubChem CID 167693535) has the molecular formula C15H13Br2F3N2O2 and a molecular weight of 470.08 g/mol. Its IUPAC name is 1-(6-bromo-3-pyridinyl)ethanone;2-(6-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name1-(6-bromo-3-pyridinyl)ethanone;2-(6-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol
PubChem CID167693535
Molecular FormulaC15H13Br2F3N2O2
Molecular Weight470.08 g/mol
Exact Mass467.93
IUPAC Name1-(6-bromo-3-pyridinyl)ethanone;2-(6-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol
SMILESCC(=O)c1ccc(Br)nc1.CC(O)(c1ccc(Br)nc1)C(F)(F)F
InChIInChI=1S/C8H7BrF3NO.C7H6BrNO/c1-7(14,8(10,11)12)5-2-3-6(9)13-4-5;1-5(10)6-2-3-7(8)9-4-6/h2-4,14H,1H3;2-4H,1H3
InChIKeyXHOTUYRYKDFKKL-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

Computed Properties (RDKit)

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

Analyze 1-(6-bromo-3-pyridinyl)ethanone;2-(6-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

2-Bromopyridine-3-carboxylic acid
CID 233262
6-Bromonicotinic acid
CID 238932
2-Bromo-4-(trifluoromethyl)pyridine-3-carboxylic acid
CID 26986135
6-Bromo-4-methyl-3-pyridinecarboxylic acid
CID 72212158
6-Bromo-5-(trifluoromethyl)nicotinic acid
CID 56973635
(6-Bromopyridin-3-yl) (4-hydroxy-4-(trifluoromethyl)piperidin-1-yl)methanone
CID 117854512
6-Bromo-5-(difluoromethyl)pyridine-3-carboxylic acid
CID 118991946
Dimagnesium;2-(5-bromo-3-pyridinyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;3,5-dibromopyridine;5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyridine-3-carbaldehyde;1,1,1,3,3,3-hexafluoropropan-2-one;propane;dichloride
CID 157305196
1-(6-Bromo-3-pyridinyl)-2,2-difluoroethanone;1-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutane-1,3-dione
CID 158229302
5-Bromo-2-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate
CID 158340292
1-(5-Bromopyridin-3-yl)ethanone;2-(5-bromopyridin-3-yl)-1,1,1-trifluoropropan-2-ol
CID 158396497
5-Bromopyridine-3-carbaldehyde;1-(5-bromo-3-pyridinyl)-2,2,2-trifluoroethanol
CID 160498302

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-3-pyridinyl)ethanone;2-(6-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 1-(6-bromo-3-pyridinyl)ethanone;2-(6-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol (CID 167693535) is 1-(6-bromo-3-pyridinyl)ethanone;2-(6-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 1-(6-bromo-3-pyridinyl)ethanone;2-(6-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 1-(6-bromo-3-pyridinyl)ethanone;2-(6-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol is CC(=O)c1ccc(Br)nc1.CC(O)(c1ccc(Br)nc1)C(F)(F)F.
What is the InChIKey of 1-(6-bromo-3-pyridinyl)ethanone;2-(6-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol?
The InChIKey is XHOTUYRYKDFKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF3NO.C7H6BrNO/c1-7(14,8(10,11)12)5-2-3-6(9)13-4-5;1-5(10)6-2-3-7(8)9-4-6/h2-4,14H,1H3;2-4H,1H3.
What are the key properties of 1-(6-bromo-3-pyridinyl)ethanone;2-(6-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol?
1-(6-bromo-3-pyridinyl)ethanone;2-(6-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-(6-bromo-3-pyridinyl)ethanone;2-(6-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 167693535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).