4-(1-bromoethenyl)-6-chloro-3-ethenyl-2-(3,3,3-trifluoroprop-1-en-2-yl)pyridine

C12H8BrClF3N — CID 178009991

IUPAC4-(1-bromoethenyl)-6-chloro-3-ethenyl-2-(3,3,3-trifluoroprop-1-en-2-yl)pyridine
SMILESC=Cc1c(C(=C)Br)cc(Cl)nc1C(=C)C(F)(F)F
InChIInChI=1S/C12H8BrClF3N/c1-4-8-9(7(3)13)5-10(14)18-11(8)6(2)12(15,16)17/h4-5H,1-3H2
InChIKeyWIFVUSJAPFYHLU-UHFFFAOYSA-N
MW338.55 g/mol
LogP5.32
Rot. Bonds3

About 4-(1-bromoethenyl)-6-chloro-3-ethenyl-2-(3,3,3-trifluoroprop-1-en-2-yl)pyridine

4-(1-bromoethenyl)-6-chloro-3-ethenyl-2-(3,3,3-trifluoroprop-1-en-2-yl)pyridine (PubChem CID 178009991) has the molecular formula C12H8BrClF3N and a molecular weight of 338.55 g/mol. Its IUPAC name is 4-(1-bromoethenyl)-6-chloro-3-ethenyl-2-(3,3,3-trifluoroprop-1-en-2-yl)pyridine.

Molecular Properties

Compound Name4-(1-bromoethenyl)-6-chloro-3-ethenyl-2-(3,3,3-trifluoroprop-1-en-2-yl)pyridine
PubChem CID178009991
Molecular FormulaC12H8BrClF3N
Molecular Weight338.55 g/mol
Exact Mass336.95
IUPAC Name4-(1-bromoethenyl)-6-chloro-3-ethenyl-2-(3,3,3-trifluoroprop-1-en-2-yl)pyridine
SMILESC=Cc1c(C(=C)Br)cc(Cl)nc1C(=C)C(F)(F)F
InChIInChI=1S/C12H8BrClF3N/c1-4-8-9(7(3)13)5-10(14)18-11(8)6(2)12(15,16)17/h4-5H,1-3H2
InChIKeyWIFVUSJAPFYHLU-UHFFFAOYSA-N
XLogP5.32
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.55
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-bromoethenyl)-6-chloro-3-ethenyl-2-(3,3,3-trifluoroprop-1-en-2-yl)pyridine?
The IUPAC name of 4-(1-bromoethenyl)-6-chloro-3-ethenyl-2-(3,3,3-trifluoroprop-1-en-2-yl)pyridine (CID 178009991) is 4-(1-bromoethenyl)-6-chloro-3-ethenyl-2-(3,3,3-trifluoroprop-1-en-2-yl)pyridine.
What is the SMILES notation for 4-(1-bromoethenyl)-6-chloro-3-ethenyl-2-(3,3,3-trifluoroprop-1-en-2-yl)pyridine?
The canonical SMILES for 4-(1-bromoethenyl)-6-chloro-3-ethenyl-2-(3,3,3-trifluoroprop-1-en-2-yl)pyridine is C=Cc1c(C(=C)Br)cc(Cl)nc1C(=C)C(F)(F)F.
What is the InChIKey of 4-(1-bromoethenyl)-6-chloro-3-ethenyl-2-(3,3,3-trifluoroprop-1-en-2-yl)pyridine?
The InChIKey is WIFVUSJAPFYHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClF3N/c1-4-8-9(7(3)13)5-10(14)18-11(8)6(2)12(15,16)17/h4-5H,1-3H2.
What are the key properties of 4-(1-bromoethenyl)-6-chloro-3-ethenyl-2-(3,3,3-trifluoroprop-1-en-2-yl)pyridine?
4-(1-bromoethenyl)-6-chloro-3-ethenyl-2-(3,3,3-trifluoroprop-1-en-2-yl)pyridine has a molecular weight of 338.55 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromoethenyl)-6-chloro-3-ethenyl-2-(3,3,3-trifluoroprop-1-en-2-yl)pyridine is sourced from PubChem (CID 178009991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).