6-bromopyridine-2-carbaldehyde;6-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde

C19H12BrF3N2O2 — CID 159805275

IUPAC6-bromopyridine-2-carbaldehyde;6-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde
SMILESO=Cc1cccc(-c2cccc(C(F)(F)F)c2)n1.O=Cc1cccc(Br)n1
InChIInChI=1S/C13H8F3NO.C6H4BrNO/c14-13(15,16)10-4-1-3-9(7-10)12-6-2-5-11(8-18)17-12;7-6-3-1-2-5(4-9)8-6/h1-8H;1-4H
InChIKeyNKHROSFVYUUFRE-UHFFFAOYSA-N
MW437.22 g/mol
LogP5.24
Rot. Bonds3

About 6-bromopyridine-2-carbaldehyde;6-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde

6-bromopyridine-2-carbaldehyde;6-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde (PubChem CID 159805275) has the molecular formula C19H12BrF3N2O2 and a molecular weight of 437.22 g/mol. Its IUPAC name is 6-bromopyridine-2-carbaldehyde;6-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde.

Molecular Properties

Compound Name6-bromopyridine-2-carbaldehyde;6-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde
PubChem CID159805275
Molecular FormulaC19H12BrF3N2O2
Molecular Weight437.22 g/mol
Exact Mass436.00
IUPAC Name6-bromopyridine-2-carbaldehyde;6-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde
SMILESO=Cc1cccc(-c2cccc(C(F)(F)F)c2)n1.O=Cc1cccc(Br)n1
InChIInChI=1S/C13H8F3NO.C6H4BrNO/c14-13(15,16)10-4-1-3-9(7-10)12-6-2-5-11(8-18)17-12;7-6-3-1-2-5(4-9)8-6/h1-8H;1-4H
InChIKeyNKHROSFVYUUFRE-UHFFFAOYSA-N
XLogP5.24
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.22
LogP ≤ 55.24
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 6-bromopyridine-2-carbaldehyde;6-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde?
The IUPAC name of 6-bromopyridine-2-carbaldehyde;6-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde (CID 159805275) is 6-bromopyridine-2-carbaldehyde;6-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde.
What is the SMILES notation for 6-bromopyridine-2-carbaldehyde;6-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde?
The canonical SMILES for 6-bromopyridine-2-carbaldehyde;6-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde is O=Cc1cccc(-c2cccc(C(F)(F)F)c2)n1.O=Cc1cccc(Br)n1.
What is the InChIKey of 6-bromopyridine-2-carbaldehyde;6-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde?
The InChIKey is NKHROSFVYUUFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3NO.C6H4BrNO/c14-13(15,16)10-4-1-3-9(7-10)12-6-2-5-11(8-18)17-12;7-6-3-1-2-5(4-9)8-6/h1-8H;1-4H.
What are the key properties of 6-bromopyridine-2-carbaldehyde;6-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde?
6-bromopyridine-2-carbaldehyde;6-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde has a molecular weight of 437.22 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromopyridine-2-carbaldehyde;6-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde is sourced from PubChem (CID 159805275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).