6-bromo-4-(trifluoromethyl)-1,2-dihydropyridine

C6H5BrF3N — CID 118650736

IUPAC6-bromo-4-(trifluoromethyl)-1,2-dihydropyridine
SMILESFC(F)(F)C1=CCNC(Br)=C1
InChIInChI=1S/C6H5BrF3N/c7-5-3-4(1-2-11-5)6(8,9)10/h1,3,11H,2H2
InChIKeyYZBDJGYLQBUOIM-UHFFFAOYSA-N
MW228.01 g/mol
LogP2.31
Rot. Bonds

About 6-bromo-4-(trifluoromethyl)-1,2-dihydropyridine

6-bromo-4-(trifluoromethyl)-1,2-dihydropyridine (PubChem CID 118650736) has the molecular formula C6H5BrF3N and a molecular weight of 228.01 g/mol. Its IUPAC name is 6-bromo-4-(trifluoromethyl)-1,2-dihydropyridine.

Molecular Properties

Compound Name6-bromo-4-(trifluoromethyl)-1,2-dihydropyridine
PubChem CID118650736
Molecular FormulaC6H5BrF3N
Molecular Weight228.01 g/mol
Exact Mass226.96
IUPAC Name6-bromo-4-(trifluoromethyl)-1,2-dihydropyridine
SMILESFC(F)(F)C1=CCNC(Br)=C1
InChIInChI=1S/C6H5BrF3N/c7-5-3-4(1-2-11-5)6(8,9)10/h1,3,11H,2H2
InChIKeyYZBDJGYLQBUOIM-UHFFFAOYSA-N
XLogP2.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.01
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

4-(Trifluoromethyl)-1,2-dihydropyridine
CID 18367699
5-Bromo-4-(trifluoromethyl)-1,2-dihydropyridine
CID 19045903
3-Bromo-4-(trifluoromethyl)-1,2-dihydropyridin-6-amine
CID 118352470
2-Bromo-5-(trifluoromethyl)-1,2-dihydropyridine
CID 131970483
2-Bromo-4-(trifluoromethyl)-1,2-dihydropyridine
CID 137509506
4-(Difluoromethyl)-1,2-dihydropyridine
CID 154964855
2-Bromo-5-fluoro-4-(trifluoromethyl)-1,2-dihydropyridin-1-ium
CID 163684815
6-Chloro-4-(difluoromethyl)-1,2-dihydropyridine
CID 173057297
2-bromo-4-methyl-2-(trifluoromethyl)-1H-pyridine
CID 174890358
2-Bromo-5-fluoro-4-(trifluoromethyl)-1,2-dihydropyridine
CID 163684816
6-Bromo-4-methyl-1,2-dihydropyridine
CID 132067780

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-(trifluoromethyl)-1,2-dihydropyridine?
The IUPAC name of 6-bromo-4-(trifluoromethyl)-1,2-dihydropyridine (CID 118650736) is 6-bromo-4-(trifluoromethyl)-1,2-dihydropyridine.
What is the SMILES notation for 6-bromo-4-(trifluoromethyl)-1,2-dihydropyridine?
The canonical SMILES for 6-bromo-4-(trifluoromethyl)-1,2-dihydropyridine is FC(F)(F)C1=CCNC(Br)=C1.
What is the InChIKey of 6-bromo-4-(trifluoromethyl)-1,2-dihydropyridine?
The InChIKey is YZBDJGYLQBUOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrF3N/c7-5-3-4(1-2-11-5)6(8,9)10/h1,3,11H,2H2.
What are the key properties of 6-bromo-4-(trifluoromethyl)-1,2-dihydropyridine?
6-bromo-4-(trifluoromethyl)-1,2-dihydropyridine has a molecular weight of 228.01 g/mol, XLogP of 2.31, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-(trifluoromethyl)-1,2-dihydropyridine is sourced from PubChem (CID 118650736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).