6-bromo-2-(trifluoromethyl)-2,5-dihydropyridine

C6H5BrF3N — CID 123694393

IUPAC6-bromo-2-(trifluoromethyl)-2,5-dihydropyridine
SMILESFC(F)(F)C1C=CCC(Br)=N1
InChIInChI=1S/C6H5BrF3N/c7-5-3-1-2-4(11-5)6(8,9)10/h1-2,4H,3H2
InChIKeyPVMOHZGJWGZEAS-UHFFFAOYSA-N
MW228.01 g/mol
LogP2.67
Rot. Bonds

About 6-bromo-2-(trifluoromethyl)-2,5-dihydropyridine

6-bromo-2-(trifluoromethyl)-2,5-dihydropyridine (PubChem CID 123694393) has the molecular formula C6H5BrF3N and a molecular weight of 228.01 g/mol. Its IUPAC name is 6-bromo-2-(trifluoromethyl)-2,5-dihydropyridine.

Molecular Properties

Compound Name6-bromo-2-(trifluoromethyl)-2,5-dihydropyridine
PubChem CID123694393
Molecular FormulaC6H5BrF3N
Molecular Weight228.01 g/mol
Exact Mass226.96
IUPAC Name6-bromo-2-(trifluoromethyl)-2,5-dihydropyridine
SMILESFC(F)(F)C1C=CCC(Br)=N1
InChIInChI=1S/C6H5BrF3N/c7-5-3-1-2-4(11-5)6(8,9)10/h1-2,4H,3H2
InChIKeyPVMOHZGJWGZEAS-UHFFFAOYSA-N
XLogP2.67
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.01
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(trifluoromethyl)-2,5-dihydropyridine
CID 91580648
6-Bromo-3-(trifluoromethyl)-2,5-dihydropyridine
CID 124026685
6-Bromo-2,5-dihydropyridine
CID 56630254

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(trifluoromethyl)-2,5-dihydropyridine?
The IUPAC name of 6-bromo-2-(trifluoromethyl)-2,5-dihydropyridine (CID 123694393) is 6-bromo-2-(trifluoromethyl)-2,5-dihydropyridine.
What is the SMILES notation for 6-bromo-2-(trifluoromethyl)-2,5-dihydropyridine?
The canonical SMILES for 6-bromo-2-(trifluoromethyl)-2,5-dihydropyridine is FC(F)(F)C1C=CCC(Br)=N1.
What is the InChIKey of 6-bromo-2-(trifluoromethyl)-2,5-dihydropyridine?
The InChIKey is PVMOHZGJWGZEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrF3N/c7-5-3-1-2-4(11-5)6(8,9)10/h1-2,4H,3H2.
What are the key properties of 6-bromo-2-(trifluoromethyl)-2,5-dihydropyridine?
6-bromo-2-(trifluoromethyl)-2,5-dihydropyridine has a molecular weight of 228.01 g/mol, XLogP of 2.67, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(trifluoromethyl)-2,5-dihydropyridine is sourced from PubChem (CID 123694393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).