tert-butyl 8-[2-(trifluoromethoxy)phenyl]-3,4,4a,9b-tetrahydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate

C23H24F3NO4 — CID 23508116

IUPACtert-butyl 8-[2-(trifluoromethoxy)phenyl]-3,4,4a,9b-tetrahydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2Oc3ccc(-c4ccccc4OC(F)(F)F)cc3C2C1
InChIInChI=1S/C23H24F3NO4/c1-22(2,3)31-21(28)27-11-10-19-17(13-27)16-12-14(8-9-18(16)29-19)15-6-4-5-7-20(15)30-23(24,25)26/h4-9,12,17,19H,10-11,13H2,1-3H3
InChIKeyZRHFEPFLDRIRES-UHFFFAOYSA-N
MW435.44 g/mol
LogP5.74
Rot. Bonds2

About tert-butyl 8-[2-(trifluoromethoxy)phenyl]-3,4,4a,9b-tetrahydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate

tert-butyl 8-[2-(trifluoromethoxy)phenyl]-3,4,4a,9b-tetrahydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate (PubChem CID 23508116) has the molecular formula C23H24F3NO4 and a molecular weight of 435.44 g/mol. Its IUPAC name is tert-butyl 8-[2-(trifluoromethoxy)phenyl]-3,4,4a,9b-tetrahydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-[2-(trifluoromethoxy)phenyl]-3,4,4a,9b-tetrahydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate
PubChem CID23508116
Molecular FormulaC23H24F3NO4
Molecular Weight435.44 g/mol
Exact Mass435.17
IUPAC Nametert-butyl 8-[2-(trifluoromethoxy)phenyl]-3,4,4a,9b-tetrahydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2Oc3ccc(-c4ccccc4OC(F)(F)F)cc3C2C1
InChIInChI=1S/C23H24F3NO4/c1-22(2,3)31-21(28)27-11-10-19-17(13-27)16-12-14(8-9-18(16)29-19)15-6-4-5-7-20(15)30-23(24,25)26/h4-9,12,17,19H,10-11,13H2,1-3H3
InChIKeyZRHFEPFLDRIRES-UHFFFAOYSA-N
XLogP5.74
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.44
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[2-(trifluoromethoxy)phenyl]-3,4,4a,9b-tetrahydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 8-[2-(trifluoromethoxy)phenyl]-3,4,4a,9b-tetrahydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate (CID 23508116) is tert-butyl 8-[2-(trifluoromethoxy)phenyl]-3,4,4a,9b-tetrahydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 8-[2-(trifluoromethoxy)phenyl]-3,4,4a,9b-tetrahydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 8-[2-(trifluoromethoxy)phenyl]-3,4,4a,9b-tetrahydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate is CC(C)(C)OC(=O)N1CCC2Oc3ccc(-c4ccccc4OC(F)(F)F)cc3C2C1.
What is the InChIKey of tert-butyl 8-[2-(trifluoromethoxy)phenyl]-3,4,4a,9b-tetrahydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate?
The InChIKey is ZRHFEPFLDRIRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3NO4/c1-22(2,3)31-21(28)27-11-10-19-17(13-27)16-12-14(8-9-18(16)29-19)15-6-4-5-7-20(15)30-23(24,25)26/h4-9,12,17,19H,10-11,13H2,1-3H3.
What are the key properties of tert-butyl 8-[2-(trifluoromethoxy)phenyl]-3,4,4a,9b-tetrahydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate?
tert-butyl 8-[2-(trifluoromethoxy)phenyl]-3,4,4a,9b-tetrahydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate has a molecular weight of 435.44 g/mol, XLogP of 5.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[2-(trifluoromethoxy)phenyl]-3,4,4a,9b-tetrahydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate is sourced from PubChem (CID 23508116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).