1-bromo-2-fluoroethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;ethanol;1-(2-fluoroethyl)indol-5-amine;N-[3-[2-[[1-(2-fluoroethyl)indol-5-yl]amino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-(2-fluoroethyl)-2H-indol-2-ylium-5-amine;1-(2-fluoroethyl)-5-nitroindole;5-nitro-1H-indole

C80H80BrClF5N16O11+ — CID 158646410

About 1-bromo-2-fluoroethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;ethanol;1-(2-fluoroethyl)indol-5-amine;N-[3-[2-[[1-(2-fluoroethyl)indol-5-yl]amino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-(2-fluoroethyl)-2H-indol-2-ylium-5-amine;1-(2-fluoroethyl)-5-nitroindole;5-nitro-1H-indole

1-bromo-2-fluoroethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;ethanol;1-(2-fluoroethyl)indol-5-amine;N-[3-[2-[[1-(2-fluoroethyl)indol-5-yl]amino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-(2-fluoroethyl)-2H-indol-2-ylium-5-amine;1-(2-fluoroethyl)-5-nitroindole;5-nitro-1H-indole (PubChem CID 158646410) has the molecular formula C80H80BrClF5N16O11+ and a molecular weight of 1651.97 g/mol. Its IUPAC name is 1-bromo-2-fluoroethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;ethanol;1-(2-fluoroethyl)indol-5-amine;N-[3-[2-[[1-(2-fluoroethyl)indol-5-yl]amino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-(2-fluoroethyl)-2H-indol-2-ylium-5-amine;1-(2-fluoroethyl)-5-nitroindole;5-nitro-1H-indole.

Molecular Properties

• Compound Name: 1-bromo-2-fluoroethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;ethanol;1-(2-fluoroethyl)indol-5-amine;N-[3-[2-[[1-(2-fluoroethyl)indol-5-yl]amino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-(2-fluoroethyl)-2H-indol-2-ylium-5-amine;1-(2-fluoroethyl)-5-nitroindole;5-nitro-1H-indole
• PubChem CID: 158646410
• Molecular Formula: C80H80BrClF5N16O11+
• Molecular Weight: 1651.97 g/mol
• Exact Mass: 1649.50
• IUPAC Name: 1-bromo-2-fluoroethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;ethanol;1-(2-fluoroethyl)indol-5-amine;N-[3-[2-[[1-(2-fluoroethyl)indol-5-yl]amino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-(2-fluoroethyl)-2H-indol-2-ylium-5-amine;1-(2-fluoroethyl)-5-nitroindole;5-nitro-1H-indole
• SMILES: C=CC(=O)Nc1cccc(Oc2nc(Cl)ncc2OC)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc4c(ccn4CCF)c3)ncc2OC)c1.CCO.FCCBr.Nc1ccc2c(c1)C=[C+]N2CCF.Nc1ccc2c(ccn2CCF)c1.O=[N+]([O-])c1ccc2[nH]ccc2c1.O=[N+]([O-])c1ccc2c(ccn2CCF)c1
• InChI: InChI=1S/C24H22FN5O3.C14H12ClN3O3.C10H9FN2O2.C10H11FN2.C10H10FN2.C8H6N2O2.C2H4BrF.C2H6O/c1-3-22(31)27-17-5-4-6-19(14-17)33-23-21(32-2)15-26-24(29-23)28-18-7-8-20-16(13-18)9-11-30(20)12-10-25;1-3-12(19)17-9-5-4-6-10(7-9)21-13-11(20-2)8-16-14(15)18-13;11-4-6-12-5-3-8-7-9(13(14)15)1-2-10(8)12;2*11-4-6-13-5-3-8-7-9(12)1-2-10(8)13;11-10(12)7-1-2-8-6(5-7)3-4-9-8;3-1-2-4;1-2-3/h3-9,11,13-15H,1,10,12H2,2H3,(H,27,31)(H,26,28,29);3-8H,1H2,2H3,(H,17,19);1-3,5,7H,4,6H2;1-3,5,7H,4,6,12H2;1-3,7H,4,6,12H2;1-5,9H;1-2H2;3H,2H2,1H3/q;;;;+1
• InChIKey: IBAHQEDXUIZUOL-UHFFFAOYSA-N
• XLogP: 18.09
• TPSA: 351.08 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 23
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1651.97
LogP ≤ 5	18.09
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk_indol_A(1)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-fluoroethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;ethanol;1-(2-fluoroethyl)indol-5-amine;N-[3-[2-[[1-(2-fluoroethyl)indol-5-yl]amino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-(2-fluoroethyl)-2H-indol-2-ylium-5-amine;1-(2-fluoroethyl)-5-nitroindole;5-nitro-1H-indole?

The IUPAC name of 1-bromo-2-fluoroethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;ethanol;1-(2-fluoroethyl)indol-5-amine;N-[3-[2-[[1-(2-fluoroethyl)indol-5-yl]amino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-(2-fluoroethyl)-2H-indol-2-ylium-5-amine;1-(2-fluoroethyl)-5-nitroindole;5-nitro-1H-indole (CID 158646410) is 1-bromo-2-fluoroethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;ethanol;1-(2-fluoroethyl)indol-5-amine;N-[3-[2-[[1-(2-fluoroethyl)indol-5-yl]amino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-(2-fluoroethyl)-2H-indol-2-ylium-5-amine;1-(2-fluoroethyl)-5-nitroindole;5-nitro-1H-indole.

What is the SMILES notation for 1-bromo-2-fluoroethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;ethanol;1-(2-fluoroethyl)indol-5-amine;N-[3-[2-[[1-(2-fluoroethyl)indol-5-yl]amino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-(2-fluoroethyl)-2H-indol-2-ylium-5-amine;1-(2-fluoroethyl)-5-nitroindole;5-nitro-1H-indole?

The canonical SMILES for 1-bromo-2-fluoroethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;ethanol;1-(2-fluoroethyl)indol-5-amine;N-[3-[2-[[1-(2-fluoroethyl)indol-5-yl]amino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-(2-fluoroethyl)-2H-indol-2-ylium-5-amine;1-(2-fluoroethyl)-5-nitroindole;5-nitro-1H-indole is C=CC(=O)Nc1cccc(Oc2nc(Cl)ncc2OC)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc4c(ccn4CCF)c3)ncc2OC)c1.CCO.FCCBr.Nc1ccc2c(c1)C=[C+]N2CCF.Nc1ccc2c(ccn2CCF)c1.O=[N+]([O-])c1ccc2[nH]ccc2c1.O=[N+]([O-])c1ccc2c(ccn2CCF)c1.

What is the InChIKey of 1-bromo-2-fluoroethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;ethanol;1-(2-fluoroethyl)indol-5-amine;N-[3-[2-[[1-(2-fluoroethyl)indol-5-yl]amino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-(2-fluoroethyl)-2H-indol-2-ylium-5-amine;1-(2-fluoroethyl)-5-nitroindole;5-nitro-1H-indole?

The InChIKey is IBAHQEDXUIZUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O3.C14H12ClN3O3.C10H9FN2O2.C10H11FN2.C10H10FN2.C8H6N2O2.C2H4BrF.C2H6O/c1-3-22(31)27-17-5-4-6-19(14-17)33-23-21(32-2)15-26-24(29-23)28-18-7-8-20-16(13-18)9-11-30(20)12-10-25;1-3-12(19)17-9-5-4-6-10(7-9)21-13-11(20-2)8-16-14(15)18-13;11-4-6-12-5-3-8-7-9(13(14)15)1-2-10(8)12;2*11-4-6-13-5-3-8-7-9(12)1-2-10(8)13;11-10(12)7-1-2-8-6(5-7)3-4-9-8;3-1-2-4;1-2-3/h3-9,11,13-15H,1,10,12H2,2H3,(H,27,31)(H,26,28,29);3-8H,1H2,2H3,(H,17,19);1-3,5,7H,4,6H2;1-3,5,7H,4,6,12H2;1-3,7H,4,6,12H2;1-5,9H;1-2H2;3H,2H2,1H3/q;;;;+1;;;.

What are the key properties of 1-bromo-2-fluoroethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;ethanol;1-(2-fluoroethyl)indol-5-amine;N-[3-[2-[[1-(2-fluoroethyl)indol-5-yl]amino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-(2-fluoroethyl)-2H-indol-2-ylium-5-amine;1-(2-fluoroethyl)-5-nitroindole;5-nitro-1H-indole?

1-bromo-2-fluoroethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;ethanol;1-(2-fluoroethyl)indol-5-amine;N-[3-[2-[[1-(2-fluoroethyl)indol-5-yl]amino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-(2-fluoroethyl)-2H-indol-2-ylium-5-amine;1-(2-fluoroethyl)-5-nitroindole;5-nitro-1H-indole has a molecular weight of 1651.97 g/mol, XLogP of 18.09, 23 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-2-fluoroethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;ethanol;1-(2-fluoroethyl)indol-5-amine;N-[3-[2-[[1-(2-fluoroethyl)indol-5-yl]amino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-(2-fluoroethyl)-2H-indol-2-ylium-5-amine;1-(2-fluoroethyl)-5-nitroindole;5-nitro-1H-indole is sourced from PubChem (CID 158646410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).