tert-butyl 3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;tert-butyl 2-methyl-3-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate;tris(difluoromethane);3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]heptane;3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene;3-iodopyridine

C62H75F12IN8O4 — CID 90810330

About tert-butyl 3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;tert-butyl 2-methyl-3-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate;tris(difluoromethane);3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]heptane;3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene;3-iodopyridine

tert-butyl 3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;tert-butyl 2-methyl-3-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate;tris(difluoromethane);3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]heptane;3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene;3-iodopyridine (PubChem CID 90810330) has the molecular formula C62H75F12IN8O4 and a molecular weight of 1351.21 g/mol. Its IUPAC name is tert-butyl 3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;tert-butyl 2-methyl-3-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate;tris(difluoromethane);3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]heptane;3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene;3-iodopyridine.

Molecular Properties

• Compound Name: tert-butyl 3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;tert-butyl 2-methyl-3-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate;tris(difluoromethane);3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]heptane;3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene;3-iodopyridine
• PubChem CID: 90810330
• Molecular Formula: C62H75F12IN8O4
• Molecular Weight: 1351.21 g/mol
• Exact Mass: 1350.48
• IUPAC Name: tert-butyl 3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;tert-butyl 2-methyl-3-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate;tris(difluoromethane);3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]heptane;3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene;3-iodopyridine
• SMILES: CC1=C(C(F)(F)F)C2C=CC1N2C(=O)OC(C)(C)C.CC1=C(F)C2C(c3cccnc3)CC1N2C(=O)OC(C)(C)C.CC1=C(F)C2NC1CC2c1cccnc1.CC1C2CC(c3cccnc3)C(N2)C1F.FCF.FCF.FCF.Ic1cccnc1
• InChI: InChI=1S/C17H21FN2O2.C13H16F3NO2.C12H15FN2.C12H13FN2.C5H4IN.3CH2F2/c1-10-13-8-12(11-6-5-7-19-9-11)15(14(10)18)20(13)16(21)22-17(2,3)4;1-7-8-5-6-9(10(7)13(14,15)16)17(8)11(18)19-12(2,3)4;2*1-7-10-5-9(12(15-10)11(7)13)8-3-2-4-14-6-8;6-5-2-1-3-7-4-5;3*2-1-3/h5-7,9,12-13,15H,8H2,1-4H3;5-6,8-9H,1-4H3;2-4,6-7,9-12,15H,5H2,1H3;2-4,6,9-10,12,15H,5H2,1H3;1-4H;3*1H2
• InChIKey: ZSXFLHVAYPYTEO-UHFFFAOYSA-N
• XLogP: 15.59
• TPSA: 134.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1351.21
LogP ≤ 5	15.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;tert-butyl 2-methyl-3-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate;tris(difluoromethane);3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]heptane;3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene;3-iodopyridine?

The IUPAC name of tert-butyl 3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;tert-butyl 2-methyl-3-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate;tris(difluoromethane);3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]heptane;3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene;3-iodopyridine (CID 90810330) is tert-butyl 3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;tert-butyl 2-methyl-3-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate;tris(difluoromethane);3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]heptane;3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene;3-iodopyridine.

What is the SMILES notation for tert-butyl 3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;tert-butyl 2-methyl-3-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate;tris(difluoromethane);3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]heptane;3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene;3-iodopyridine?

The canonical SMILES for tert-butyl 3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;tert-butyl 2-methyl-3-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate;tris(difluoromethane);3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]heptane;3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene;3-iodopyridine is CC1=C(C(F)(F)F)C2C=CC1N2C(=O)OC(C)(C)C.CC1=C(F)C2C(c3cccnc3)CC1N2C(=O)OC(C)(C)C.CC1=C(F)C2NC1CC2c1cccnc1.CC1C2CC(c3cccnc3)C(N2)C1F.FCF.FCF.FCF.Ic1cccnc1.

What is the InChIKey of tert-butyl 3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;tert-butyl 2-methyl-3-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate;tris(difluoromethane);3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]heptane;3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene;3-iodopyridine?

The InChIKey is ZSXFLHVAYPYTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O2.C13H16F3NO2.C12H15FN2.C12H13FN2.C5H4IN.3CH2F2/c1-10-13-8-12(11-6-5-7-19-9-11)15(14(10)18)20(13)16(21)22-17(2,3)4;1-7-8-5-6-9(10(7)13(14,15)16)17(8)11(18)19-12(2,3)4;2*1-7-10-5-9(12(15-10)11(7)13)8-3-2-4-14-6-8;6-5-2-1-3-7-4-5;3*2-1-3/h5-7,9,12-13,15H,8H2,1-4H3;5-6,8-9H,1-4H3;2-4,6-7,9-12,15H,5H2,1H3;2-4,6,9-10,12,15H,5H2,1H3;1-4H;3*1H2.

What are the key properties of tert-butyl 3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;tert-butyl 2-methyl-3-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate;tris(difluoromethane);3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]heptane;3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene;3-iodopyridine?

tert-butyl 3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;tert-butyl 2-methyl-3-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate;tris(difluoromethane);3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]heptane;3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene;3-iodopyridine has a molecular weight of 1351.21 g/mol, XLogP of 15.59, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;tert-butyl 2-methyl-3-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate;tris(difluoromethane);3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]heptane;3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene;3-iodopyridine is sourced from PubChem (CID 90810330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).