2-bromo-6-(trifluoromethyl)pyridine;2-ethyl-6-(trifluoromethyl)pyridine;6-(trifluoromethyl)pyridine-2-carbaldehyde

C21H15BrF9N3O — CID 159974003

IUPAC2-bromo-6-(trifluoromethyl)pyridine;2-ethyl-6-(trifluoromethyl)pyridine;6-(trifluoromethyl)pyridine-2-carbaldehyde
SMILESCCc1cccc(C(F)(F)F)n1.FC(F)(F)c1cccc(Br)n1.O=Cc1cccc(C(F)(F)F)n1
InChIInChI=1S/C8H8F3N.C7H4F3NO.C6H3BrF3N/c1-2-6-4-3-5-7(12-6)8(9,10)11;8-7(9,10)6-3-1-2-5(4-12)11-6;7-5-3-1-2-4(11-5)6(8,9)10/h3-5H,2H2,1H3;1-4H;1-3H
InChIKeyOEXNXQAEKDDVEA-UHFFFAOYSA-N
MW576.26 g/mol
LogP7.44
Rot. Bonds2

About 2-bromo-6-(trifluoromethyl)pyridine;2-ethyl-6-(trifluoromethyl)pyridine;6-(trifluoromethyl)pyridine-2-carbaldehyde

2-bromo-6-(trifluoromethyl)pyridine;2-ethyl-6-(trifluoromethyl)pyridine;6-(trifluoromethyl)pyridine-2-carbaldehyde (PubChem CID 159974003) has the molecular formula C21H15BrF9N3O and a molecular weight of 576.26 g/mol. Its IUPAC name is 2-bromo-6-(trifluoromethyl)pyridine;2-ethyl-6-(trifluoromethyl)pyridine;6-(trifluoromethyl)pyridine-2-carbaldehyde.

Molecular Properties

Compound Name2-bromo-6-(trifluoromethyl)pyridine;2-ethyl-6-(trifluoromethyl)pyridine;6-(trifluoromethyl)pyridine-2-carbaldehyde
PubChem CID159974003
Molecular FormulaC21H15BrF9N3O
Molecular Weight576.26 g/mol
Exact Mass575.03
IUPAC Name2-bromo-6-(trifluoromethyl)pyridine;2-ethyl-6-(trifluoromethyl)pyridine;6-(trifluoromethyl)pyridine-2-carbaldehyde
SMILESCCc1cccc(C(F)(F)F)n1.FC(F)(F)c1cccc(Br)n1.O=Cc1cccc(C(F)(F)F)n1
InChIInChI=1S/C8H8F3N.C7H4F3NO.C6H3BrF3N/c1-2-6-4-3-5-7(12-6)8(9,10)11;8-7(9,10)6-3-1-2-5(4-12)11-6;7-5-3-1-2-4(11-5)6(8,9)10/h3-5H,2H2,1H3;1-4H;1-3H
InChIKeyOEXNXQAEKDDVEA-UHFFFAOYSA-N
XLogP7.44
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.26
LogP ≤ 57.44
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 2-bromo-6-(trifluoromethyl)pyridine;2-ethyl-6-(trifluoromethyl)pyridine;6-(trifluoromethyl)pyridine-2-carbaldehyde?
The IUPAC name of 2-bromo-6-(trifluoromethyl)pyridine;2-ethyl-6-(trifluoromethyl)pyridine;6-(trifluoromethyl)pyridine-2-carbaldehyde (CID 159974003) is 2-bromo-6-(trifluoromethyl)pyridine;2-ethyl-6-(trifluoromethyl)pyridine;6-(trifluoromethyl)pyridine-2-carbaldehyde.
What is the SMILES notation for 2-bromo-6-(trifluoromethyl)pyridine;2-ethyl-6-(trifluoromethyl)pyridine;6-(trifluoromethyl)pyridine-2-carbaldehyde?
The canonical SMILES for 2-bromo-6-(trifluoromethyl)pyridine;2-ethyl-6-(trifluoromethyl)pyridine;6-(trifluoromethyl)pyridine-2-carbaldehyde is CCc1cccc(C(F)(F)F)n1.FC(F)(F)c1cccc(Br)n1.O=Cc1cccc(C(F)(F)F)n1.
What is the InChIKey of 2-bromo-6-(trifluoromethyl)pyridine;2-ethyl-6-(trifluoromethyl)pyridine;6-(trifluoromethyl)pyridine-2-carbaldehyde?
The InChIKey is OEXNXQAEKDDVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N.C7H4F3NO.C6H3BrF3N/c1-2-6-4-3-5-7(12-6)8(9,10)11;8-7(9,10)6-3-1-2-5(4-12)11-6;7-5-3-1-2-4(11-5)6(8,9)10/h3-5H,2H2,1H3;1-4H;1-3H.
What are the key properties of 2-bromo-6-(trifluoromethyl)pyridine;2-ethyl-6-(trifluoromethyl)pyridine;6-(trifluoromethyl)pyridine-2-carbaldehyde?
2-bromo-6-(trifluoromethyl)pyridine;2-ethyl-6-(trifluoromethyl)pyridine;6-(trifluoromethyl)pyridine-2-carbaldehyde has a molecular weight of 576.26 g/mol, XLogP of 7.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(trifluoromethyl)pyridine;2-ethyl-6-(trifluoromethyl)pyridine;6-(trifluoromethyl)pyridine-2-carbaldehyde is sourced from PubChem (CID 159974003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).