2-bromo-5-[tris[3-(trifluoromethyl)phenyl]methyl]pyridine

C27H15BrF9N — CID 21333401

IUPAC2-bromo-5-[tris[3-(trifluoromethyl)phenyl]methyl]pyridine
SMILESFC(F)(F)c1cccc(C(c2ccc(Br)nc2)(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C27H15BrF9N/c28-23-11-10-22(15-38-23)24(16-4-1-7-19(12-16)25(29,30)31,17-5-2-8-20(13-17)26(32,33)34)18-6-3-9-21(14-18)27(35,36)37/h1-15H
InChIKeyYMPBHHUXWGUADY-UHFFFAOYSA-N
MW604.31 g/mol
LogP9.28
Rot. Bonds4

About 2-bromo-5-[tris[3-(trifluoromethyl)phenyl]methyl]pyridine

2-bromo-5-[tris[3-(trifluoromethyl)phenyl]methyl]pyridine (PubChem CID 21333401) has the molecular formula C27H15BrF9N and a molecular weight of 604.31 g/mol. Its IUPAC name is 2-bromo-5-[tris[3-(trifluoromethyl)phenyl]methyl]pyridine.

Molecular Properties

Compound Name2-bromo-5-[tris[3-(trifluoromethyl)phenyl]methyl]pyridine
PubChem CID21333401
Molecular FormulaC27H15BrF9N
Molecular Weight604.31 g/mol
Exact Mass603.02
IUPAC Name2-bromo-5-[tris[3-(trifluoromethyl)phenyl]methyl]pyridine
SMILESFC(F)(F)c1cccc(C(c2ccc(Br)nc2)(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C27H15BrF9N/c28-23-11-10-22(15-38-23)24(16-4-1-7-19(12-16)25(29,30)31,17-5-2-8-20(13-17)26(32,33)34)18-6-3-9-21(14-18)27(35,36)37/h1-15H
InChIKeyYMPBHHUXWGUADY-UHFFFAOYSA-N
XLogP9.28
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.31
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[tris[3-(trifluoromethyl)phenyl]methyl]pyridine?
The IUPAC name of 2-bromo-5-[tris[3-(trifluoromethyl)phenyl]methyl]pyridine (CID 21333401) is 2-bromo-5-[tris[3-(trifluoromethyl)phenyl]methyl]pyridine.
What is the SMILES notation for 2-bromo-5-[tris[3-(trifluoromethyl)phenyl]methyl]pyridine?
The canonical SMILES for 2-bromo-5-[tris[3-(trifluoromethyl)phenyl]methyl]pyridine is FC(F)(F)c1cccc(C(c2ccc(Br)nc2)(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 2-bromo-5-[tris[3-(trifluoromethyl)phenyl]methyl]pyridine?
The InChIKey is YMPBHHUXWGUADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15BrF9N/c28-23-11-10-22(15-38-23)24(16-4-1-7-19(12-16)25(29,30)31,17-5-2-8-20(13-17)26(32,33)34)18-6-3-9-21(14-18)27(35,36)37/h1-15H.
What are the key properties of 2-bromo-5-[tris[3-(trifluoromethyl)phenyl]methyl]pyridine?
2-bromo-5-[tris[3-(trifluoromethyl)phenyl]methyl]pyridine has a molecular weight of 604.31 g/mol, XLogP of 9.28, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[tris[3-(trifluoromethyl)phenyl]methyl]pyridine is sourced from PubChem (CID 21333401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).