6-bromopyridine-3-carbaldehyde;1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethanol

C13H9Br2F3N2O2 — CID 167668116

IUPAC6-bromopyridine-3-carbaldehyde;1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethanol
SMILESO=Cc1ccc(Br)nc1.OC(c1ccc(Br)nc1)C(F)(F)F
InChIInChI=1S/C7H5BrF3NO.C6H4BrNO/c8-5-2-1-4(3-12-5)6(13)7(9,10)11;7-6-2-1-5(4-9)3-8-6/h1-3,6,13H;1-4H
InChIKeySXWWFHOXCWYAMW-UHFFFAOYSA-N
MW442.03 g/mol
LogP4.10
Rot. Bonds2

About 6-bromopyridine-3-carbaldehyde;1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethanol

6-bromopyridine-3-carbaldehyde;1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethanol (PubChem CID 167668116) has the molecular formula C13H9Br2F3N2O2 and a molecular weight of 442.03 g/mol. Its IUPAC name is 6-bromopyridine-3-carbaldehyde;1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name6-bromopyridine-3-carbaldehyde;1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethanol
PubChem CID167668116
Molecular FormulaC13H9Br2F3N2O2
Molecular Weight442.03 g/mol
Exact Mass439.90
IUPAC Name6-bromopyridine-3-carbaldehyde;1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethanol
SMILESO=Cc1ccc(Br)nc1.OC(c1ccc(Br)nc1)C(F)(F)F
InChIInChI=1S/C7H5BrF3NO.C6H4BrNO/c8-5-2-1-4(3-12-5)6(13)7(9,10)11;7-6-2-1-5(4-9)3-8-6/h1-3,6,13H;1-4H
InChIKeySXWWFHOXCWYAMW-UHFFFAOYSA-N
XLogP4.10
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.03
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-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
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
6-Chloropyridine-3-carbaldehyde;1-(6-chloropyridin-3-yl)-2,2,2-trifluoroethanol
CID 158495790
CID 158662845
CID 158662845
2,2,2-Trifluoro-1-(2-fluoro-4-iodopyridin-3-yl)ethanol;2,2,2-trifluoro-1-(2-fluoro-4-iodopyridin-3-yl)ethanone
CID 159518900
5-Bromopyridine-3-carbaldehyde;1-(5-bromo-3-pyridinyl)-2,2,2-trifluoroethanol
CID 160498302
1-(5-Bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;trimethyl(trifluoromethyl)silane
CID 161016695

Frequently Asked Questions

What is the IUPAC name of 6-bromopyridine-3-carbaldehyde;1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethanol?
The IUPAC name of 6-bromopyridine-3-carbaldehyde;1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethanol (CID 167668116) is 6-bromopyridine-3-carbaldehyde;1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethanol.
What is the SMILES notation for 6-bromopyridine-3-carbaldehyde;1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethanol?
The canonical SMILES for 6-bromopyridine-3-carbaldehyde;1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethanol is O=Cc1ccc(Br)nc1.OC(c1ccc(Br)nc1)C(F)(F)F.
What is the InChIKey of 6-bromopyridine-3-carbaldehyde;1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethanol?
The InChIKey is SXWWFHOXCWYAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrF3NO.C6H4BrNO/c8-5-2-1-4(3-12-5)6(13)7(9,10)11;7-6-2-1-5(4-9)3-8-6/h1-3,6,13H;1-4H.
What are the key properties of 6-bromopyridine-3-carbaldehyde;1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethanol?
6-bromopyridine-3-carbaldehyde;1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethanol has a molecular weight of 442.03 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromopyridine-3-carbaldehyde;1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethanol is sourced from PubChem (CID 167668116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).