2-(3-bromophenyl)-6-cyclopropyl-4-[4-(trifluoromethyl)phenyl]pyridine

C21H15BrF3N — CID 57468746

IUPAC2-(3-bromophenyl)-6-cyclopropyl-4-[4-(trifluoromethyl)phenyl]pyridine
SMILESFC(F)(F)c1ccc(-c2cc(-c3cccc(Br)c3)nc(C3CC3)c2)cc1
InChIInChI=1S/C21H15BrF3N/c22-18-3-1-2-15(10-18)20-12-16(11-19(26-20)14-4-5-14)13-6-8-17(9-7-13)21(23,24)25/h1-3,6-12,14H,4-5H2
InChIKeyBUXLMTQCWWAELQ-UHFFFAOYSA-N
MW418.26 g/mol
LogP7.07
Rot. Bonds3

About 2-(3-bromophenyl)-6-cyclopropyl-4-[4-(trifluoromethyl)phenyl]pyridine

2-(3-bromophenyl)-6-cyclopropyl-4-[4-(trifluoromethyl)phenyl]pyridine (PubChem CID 57468746) has the molecular formula C21H15BrF3N and a molecular weight of 418.26 g/mol. Its IUPAC name is 2-(3-bromophenyl)-6-cyclopropyl-4-[4-(trifluoromethyl)phenyl]pyridine.

Molecular Properties

Compound Name2-(3-bromophenyl)-6-cyclopropyl-4-[4-(trifluoromethyl)phenyl]pyridine
PubChem CID57468746
Molecular FormulaC21H15BrF3N
Molecular Weight418.26 g/mol
Exact Mass417.03
IUPAC Name2-(3-bromophenyl)-6-cyclopropyl-4-[4-(trifluoromethyl)phenyl]pyridine
SMILESFC(F)(F)c1ccc(-c2cc(-c3cccc(Br)c3)nc(C3CC3)c2)cc1
InChIInChI=1S/C21H15BrF3N/c22-18-3-1-2-15(10-18)20-12-16(11-19(26-20)14-4-5-14)13-6-8-17(9-7-13)21(23,24)25/h1-3,6-12,14H,4-5H2
InChIKeyBUXLMTQCWWAELQ-UHFFFAOYSA-N
XLogP7.07
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.26
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-6-cyclopropyl-4-[4-(trifluoromethyl)phenyl]pyridine?
The IUPAC name of 2-(3-bromophenyl)-6-cyclopropyl-4-[4-(trifluoromethyl)phenyl]pyridine (CID 57468746) is 2-(3-bromophenyl)-6-cyclopropyl-4-[4-(trifluoromethyl)phenyl]pyridine.
What is the SMILES notation for 2-(3-bromophenyl)-6-cyclopropyl-4-[4-(trifluoromethyl)phenyl]pyridine?
The canonical SMILES for 2-(3-bromophenyl)-6-cyclopropyl-4-[4-(trifluoromethyl)phenyl]pyridine is FC(F)(F)c1ccc(-c2cc(-c3cccc(Br)c3)nc(C3CC3)c2)cc1.
What is the InChIKey of 2-(3-bromophenyl)-6-cyclopropyl-4-[4-(trifluoromethyl)phenyl]pyridine?
The InChIKey is BUXLMTQCWWAELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrF3N/c22-18-3-1-2-15(10-18)20-12-16(11-19(26-20)14-4-5-14)13-6-8-17(9-7-13)21(23,24)25/h1-3,6-12,14H,4-5H2.
What are the key properties of 2-(3-bromophenyl)-6-cyclopropyl-4-[4-(trifluoromethyl)phenyl]pyridine?
2-(3-bromophenyl)-6-cyclopropyl-4-[4-(trifluoromethyl)phenyl]pyridine has a molecular weight of 418.26 g/mol, XLogP of 7.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-6-cyclopropyl-4-[4-(trifluoromethyl)phenyl]pyridine is sourced from PubChem (CID 57468746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).