[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)-3-pyridinyl]methanol;3-[5-(bromomethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane;ethyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 6-chloro-2-(trifluoromethyl)pyridine-3-carboxylate

C47H47BrClF12N7O5 — CID 160607398

About [6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)-3-pyridinyl]methanol;3-[5-(bromomethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane;ethyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 6-chloro-2-(trifluoromethyl)pyridine-3-carboxylate

[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)-3-pyridinyl]methanol;3-[5-(bromomethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane;ethyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 6-chloro-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 160607398) has the molecular formula C47H47BrClF12N7O5 and a molecular weight of 1133.27 g/mol. Its IUPAC name is [6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)-3-pyridinyl]methanol;3-[5-(bromomethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane;ethyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 6-chloro-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)-3-pyridinyl]methanol;3-[5-(bromomethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane;ethyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 6-chloro-2-(trifluoromethyl)pyridine-3-carboxylate
• PubChem CID: 160607398
• Molecular Formula: C47H47BrClF12N7O5
• Molecular Weight: 1133.27 g/mol
• Exact Mass: 1131.23
• IUPAC Name: [6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)-3-pyridinyl]methanol;3-[5-(bromomethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane;ethyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 6-chloro-2-(trifluoromethyl)pyridine-3-carboxylate
• SMILES: CCOC(=O)c1ccc(Cl)nc1C(F)(F)F.CCOC(=O)c1ccc(N2CC3CC3C2)nc1C(F)(F)F.FC(F)(F)c1nc(N2CC3CC3C2)ccc1CBr.OCc1ccc(N2CC3CC3C2)nc1C(F)(F)F
• InChI: InChI=1S/C14H15F3N2O2.C12H12BrF3N2.C12H13F3N2O.C9H7ClF3NO2/c1-2-21-13(20)10-3-4-11(18-12(10)14(15,16)17)19-6-8-5-9(8)7-19;13-4-7-1-2-10(17-11(7)12(14,15)16)18-5-8-3-9(8)6-18;13-12(14,15)11-7(6-18)1-2-10(16-11)17-4-8-3-9(8)5-17;1-2-16-8(15)5-3-4-6(10)14-7(5)9(11,12)13/h3-4,8-9H,2,5-7H2,1H3;1-2,8-9H,3-6H2;1-2,8-9,18H,3-6H2;3-4H,2H2,1H3
• InChIKey: RFBDEGATJXBSEL-UHFFFAOYSA-N
• XLogP: 11.16
• TPSA: 134.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1133.27
LogP ≤ 5	11.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)-3-pyridinyl]methanol;3-[5-(bromomethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane;ethyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 6-chloro-2-(trifluoromethyl)pyridine-3-carboxylate?

The IUPAC name of [6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)-3-pyridinyl]methanol;3-[5-(bromomethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane;ethyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 6-chloro-2-(trifluoromethyl)pyridine-3-carboxylate (CID 160607398) is [6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)-3-pyridinyl]methanol;3-[5-(bromomethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane;ethyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 6-chloro-2-(trifluoromethyl)pyridine-3-carboxylate.

What is the SMILES notation for [6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)-3-pyridinyl]methanol;3-[5-(bromomethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane;ethyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 6-chloro-2-(trifluoromethyl)pyridine-3-carboxylate?

The canonical SMILES for [6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)-3-pyridinyl]methanol;3-[5-(bromomethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane;ethyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 6-chloro-2-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1ccc(Cl)nc1C(F)(F)F.CCOC(=O)c1ccc(N2CC3CC3C2)nc1C(F)(F)F.FC(F)(F)c1nc(N2CC3CC3C2)ccc1CBr.OCc1ccc(N2CC3CC3C2)nc1C(F)(F)F.

What is the InChIKey of [6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)-3-pyridinyl]methanol;3-[5-(bromomethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane;ethyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 6-chloro-2-(trifluoromethyl)pyridine-3-carboxylate?

The InChIKey is RFBDEGATJXBSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O2.C12H12BrF3N2.C12H13F3N2O.C9H7ClF3NO2/c1-2-21-13(20)10-3-4-11(18-12(10)14(15,16)17)19-6-8-5-9(8)7-19;13-4-7-1-2-10(17-11(7)12(14,15)16)18-5-8-3-9(8)6-18;13-12(14,15)11-7(6-18)1-2-10(16-11)17-4-8-3-9(8)5-17;1-2-16-8(15)5-3-4-6(10)14-7(5)9(11,12)13/h3-4,8-9H,2,5-7H2,1H3;1-2,8-9H,3-6H2;1-2,8-9,18H,3-6H2;3-4H,2H2,1H3.

What are the key properties of [6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)-3-pyridinyl]methanol;3-[5-(bromomethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane;ethyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 6-chloro-2-(trifluoromethyl)pyridine-3-carboxylate?

[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)-3-pyridinyl]methanol;3-[5-(bromomethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane;ethyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 6-chloro-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 1133.27 g/mol, XLogP of 11.16, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)-3-pyridinyl]methanol;3-[5-(bromomethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane;ethyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 6-chloro-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 160607398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).