tert-butyl 5-[6-bromo-2-(trifluoromethyl)-3-pyridinyl]isoindole-2-carboxylate

C19H16BrF3N2O2 — CID 146279601

IUPACtert-butyl 5-[6-bromo-2-(trifluoromethyl)-3-pyridinyl]isoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)n1cc2ccc(-c3ccc(Br)nc3C(F)(F)F)cc2c1
InChIInChI=1S/C19H16BrF3N2O2/c1-18(2,3)27-17(26)25-9-12-5-4-11(8-13(12)10-25)14-6-7-15(20)24-16(14)19(21,22)23/h4-10H,1-3H3
InChIKeyCQEVAHQVJMFYFO-UHFFFAOYSA-N
MW441.25 g/mol
LogP6.27
Rot. Bonds1

About tert-butyl 5-[6-bromo-2-(trifluoromethyl)-3-pyridinyl]isoindole-2-carboxylate

tert-butyl 5-[6-bromo-2-(trifluoromethyl)-3-pyridinyl]isoindole-2-carboxylate (PubChem CID 146279601) has the molecular formula C19H16BrF3N2O2 and a molecular weight of 441.25 g/mol. Its IUPAC name is tert-butyl 5-[6-bromo-2-(trifluoromethyl)-3-pyridinyl]isoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[6-bromo-2-(trifluoromethyl)-3-pyridinyl]isoindole-2-carboxylate
PubChem CID146279601
Molecular FormulaC19H16BrF3N2O2
Molecular Weight441.25 g/mol
Exact Mass440.03
IUPAC Nametert-butyl 5-[6-bromo-2-(trifluoromethyl)-3-pyridinyl]isoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)n1cc2ccc(-c3ccc(Br)nc3C(F)(F)F)cc2c1
InChIInChI=1S/C19H16BrF3N2O2/c1-18(2,3)27-17(26)25-9-12-5-4-11(8-13(12)10-25)14-6-7-15(20)24-16(14)19(21,22)23/h4-10H,1-3H3
InChIKeyCQEVAHQVJMFYFO-UHFFFAOYSA-N
XLogP6.27
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.25
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 tert-butyl 5-[6-bromo-2-(trifluoromethyl)-3-pyridinyl]isoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-[6-bromo-2-(trifluoromethyl)-3-pyridinyl]isoindole-2-carboxylate (CID 146279601) is tert-butyl 5-[6-bromo-2-(trifluoromethyl)-3-pyridinyl]isoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[6-bromo-2-(trifluoromethyl)-3-pyridinyl]isoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-[6-bromo-2-(trifluoromethyl)-3-pyridinyl]isoindole-2-carboxylate is CC(C)(C)OC(=O)n1cc2ccc(-c3ccc(Br)nc3C(F)(F)F)cc2c1.
What is the InChIKey of tert-butyl 5-[6-bromo-2-(trifluoromethyl)-3-pyridinyl]isoindole-2-carboxylate?
The InChIKey is CQEVAHQVJMFYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrF3N2O2/c1-18(2,3)27-17(26)25-9-12-5-4-11(8-13(12)10-25)14-6-7-15(20)24-16(14)19(21,22)23/h4-10H,1-3H3.
What are the key properties of tert-butyl 5-[6-bromo-2-(trifluoromethyl)-3-pyridinyl]isoindole-2-carboxylate?
tert-butyl 5-[6-bromo-2-(trifluoromethyl)-3-pyridinyl]isoindole-2-carboxylate has a molecular weight of 441.25 g/mol, XLogP of 6.27, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[6-bromo-2-(trifluoromethyl)-3-pyridinyl]isoindole-2-carboxylate is sourced from PubChem (CID 146279601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).