4-bromopyridine;ethyl 5-hydroxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate;ethyl 5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate;5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid;bis(2-(5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl)-6-(trifluoromethyl)-1H-benzimidazole);4-(trifluoromethyl)benzene-1,2-diamine

C100H77BrF9N11O16 — CID 161162241

About 4-bromopyridine;ethyl 5-hydroxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate;ethyl 5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate;5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid;bis(2-(5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl)-6-(trifluoromethyl)-1H-benzimidazole);4-(trifluoromethyl)benzene-1,2-diamine

4-bromopyridine;ethyl 5-hydroxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate;ethyl 5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate;5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid;bis(2-(5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl)-6-(trifluoromethyl)-1H-benzimidazole);4-(trifluoromethyl)benzene-1,2-diamine (PubChem CID 161162241) has the molecular formula C100H77BrF9N11O16 and a molecular weight of 1939.66 g/mol. Its IUPAC name is 4-bromopyridine;ethyl 5-hydroxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate;ethyl 5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate;5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid;bis(2-(5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl)-6-(trifluoromethyl)-1H-benzimidazole);4-(trifluoromethyl)benzene-1,2-diamine.

Molecular Properties

• Compound Name: 4-bromopyridine;ethyl 5-hydroxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate;ethyl 5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate;5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid;bis(2-(5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl)-6-(trifluoromethyl)-1H-benzimidazole);4-(trifluoromethyl)benzene-1,2-diamine
• PubChem CID: 161162241
• Molecular Formula: C100H77BrF9N11O16
• Molecular Weight: 1939.66 g/mol
• Exact Mass: 1937.46
• IUPAC Name: 4-bromopyridine;ethyl 5-hydroxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate;ethyl 5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate;5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid;bis(2-(5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl)-6-(trifluoromethyl)-1H-benzimidazole);4-(trifluoromethyl)benzene-1,2-diamine
• SMILES: Brc1ccncc1.CCOC(=O)C1C2Oc3ccc(O)cc3C21.CCOC(=O)C1C2Oc3ccc(Oc4ccncc4)cc3C21.FC(F)(F)c1ccc2nc(C3C4Oc5ccc(Oc6ccncc6)cc5C43)[nH]c2c1.FC(F)(F)c1ccc2nc(C3C4Oc5ccc(Oc6ccncc6)cc5C43)[nH]c2c1.Nc1ccc(C(F)(F)F)cc1N.O=C(O)C1C2Oc3ccc(Oc4ccncc4)cc3C21
• InChI: InChI=1S/2C22H14F3N3O2.C17H15NO4.C15H11NO4.C12H12O4.C7H7F3N2.C5H4BrN/c2*23-22(24,25)11-1-3-15-16(9-11)28-21(27-15)19-18-14-10-13(2-4-17(14)30-20(18)19)29-12-5-7-26-8-6-12;1-2-20-17(19)15-14-12-9-11(3-4-13(12)22-16(14)15)21-10-5-7-18-8-6-10;17-15(18)13-12-10-7-9(1-2-11(10)20-14(12)13)19-8-3-5-16-6-4-8;1-2-15-12(14)10-9-7-5-6(13)3-4-8(7)16-11(9)10;8-7(9,10)4-1-2-5(11)6(12)3-4;6-5-1-3-7-4-2-5/h2*1-10,18-20H,(H,27,28);3-9,14-16H,2H2,1H3;1-7,12-14H,(H,17,18);3-5,9-11,13H,2H2,1H3;1-3H,11-12H2;1-4H
• InChIKey: UQBLDRRMRYUSMF-UHFFFAOYSA-N
• XLogP: 21.31
• TPSA: 367.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 15
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1939.66
LogP ≤ 5	21.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromopyridine;ethyl 5-hydroxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate;ethyl 5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate;5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid;bis(2-(5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl)-6-(trifluoromethyl)-1H-benzimidazole);4-(trifluoromethyl)benzene-1,2-diamine?

The IUPAC name of 4-bromopyridine;ethyl 5-hydroxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate;ethyl 5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate;5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid;bis(2-(5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl)-6-(trifluoromethyl)-1H-benzimidazole);4-(trifluoromethyl)benzene-1,2-diamine (CID 161162241) is 4-bromopyridine;ethyl 5-hydroxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate;ethyl 5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate;5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid;bis(2-(5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl)-6-(trifluoromethyl)-1H-benzimidazole);4-(trifluoromethyl)benzene-1,2-diamine.

What is the SMILES notation for 4-bromopyridine;ethyl 5-hydroxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate;ethyl 5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate;5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid;bis(2-(5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl)-6-(trifluoromethyl)-1H-benzimidazole);4-(trifluoromethyl)benzene-1,2-diamine?

The canonical SMILES for 4-bromopyridine;ethyl 5-hydroxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate;ethyl 5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate;5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid;bis(2-(5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl)-6-(trifluoromethyl)-1H-benzimidazole);4-(trifluoromethyl)benzene-1,2-diamine is Brc1ccncc1.CCOC(=O)C1C2Oc3ccc(O)cc3C21.CCOC(=O)C1C2Oc3ccc(Oc4ccncc4)cc3C21.FC(F)(F)c1ccc2nc(C3C4Oc5ccc(Oc6ccncc6)cc5C43)[nH]c2c1.FC(F)(F)c1ccc2nc(C3C4Oc5ccc(Oc6ccncc6)cc5C43)[nH]c2c1.Nc1ccc(C(F)(F)F)cc1N.O=C(O)C1C2Oc3ccc(Oc4ccncc4)cc3C21.

What is the InChIKey of 4-bromopyridine;ethyl 5-hydroxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate;ethyl 5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate;5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid;bis(2-(5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl)-6-(trifluoromethyl)-1H-benzimidazole);4-(trifluoromethyl)benzene-1,2-diamine?

The InChIKey is UQBLDRRMRYUSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H14F3N3O2.C17H15NO4.C15H11NO4.C12H12O4.C7H7F3N2.C5H4BrN/c2*23-22(24,25)11-1-3-15-16(9-11)28-21(27-15)19-18-14-10-13(2-4-17(14)30-20(18)19)29-12-5-7-26-8-6-12;1-2-20-17(19)15-14-12-9-11(3-4-13(12)22-16(14)15)21-10-5-7-18-8-6-10;17-15(18)13-12-10-7-9(1-2-11(10)20-14(12)13)19-8-3-5-16-6-4-8;1-2-15-12(14)10-9-7-5-6(13)3-4-8(7)16-11(9)10;8-7(9,10)4-1-2-5(11)6(12)3-4;6-5-1-3-7-4-2-5/h2*1-10,18-20H,(H,27,28);3-9,14-16H,2H2,1H3;1-7,12-14H,(H,17,18);3-5,9-11,13H,2H2,1H3;1-3H,11-12H2;1-4H.

What are the key properties of 4-bromopyridine;ethyl 5-hydroxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate;ethyl 5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate;5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid;bis(2-(5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl)-6-(trifluoromethyl)-1H-benzimidazole);4-(trifluoromethyl)benzene-1,2-diamine?

4-bromopyridine;ethyl 5-hydroxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate;ethyl 5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate;5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid;bis(2-(5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl)-6-(trifluoromethyl)-1H-benzimidazole);4-(trifluoromethyl)benzene-1,2-diamine has a molecular weight of 1939.66 g/mol, XLogP of 21.31, 15 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromopyridine;ethyl 5-hydroxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate;ethyl 5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate;5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid;bis(2-(5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl)-6-(trifluoromethyl)-1H-benzimidazole);4-(trifluoromethyl)benzene-1,2-diamine is sourced from PubChem (CID 161162241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).