bis(1-(4-aminophenyl)-2,2,2-trifluoroethanol);bromo acetate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;4-nitrobenzaldehyde;2,2,2-trifluoro-1-(4-nitrophenyl)ethanol;trimethyl(trifluoromethyl)silane

C88H79BrClF19N10O17Si — CID 161082746

About bis(1-(4-aminophenyl)-2,2,2-trifluoroethanol);bromo acetate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;4-nitrobenzaldehyde;2,2,2-trifluoro-1-(4-nitrophenyl)ethanol;trimethyl(trifluoromethyl)silane

bis(1-(4-aminophenyl)-2,2,2-trifluoroethanol);bromo acetate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;4-nitrobenzaldehyde;2,2,2-trifluoro-1-(4-nitrophenyl)ethanol;trimethyl(trifluoromethyl)silane (PubChem CID 161082746) has the molecular formula C88H79BrClF19N10O17Si and a molecular weight of 2053.06 g/mol. Its IUPAC name is bis(1-(4-aminophenyl)-2,2,2-trifluoroethanol);bromo acetate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;4-nitrobenzaldehyde;2,2,2-trifluoro-1-(4-nitrophenyl)ethanol;trimethyl(trifluoromethyl)silane.

Molecular Properties

• Compound Name: bis(1-(4-aminophenyl)-2,2,2-trifluoroethanol);bromo acetate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;4-nitrobenzaldehyde;2,2,2-trifluoro-1-(4-nitrophenyl)ethanol;trimethyl(trifluoromethyl)silane
• PubChem CID: 161082746
• Molecular Formula: C88H79BrClF19N10O17Si
• Molecular Weight: 2053.06 g/mol
• Exact Mass: 2050.40
• IUPAC Name: bis(1-(4-aminophenyl)-2,2,2-trifluoroethanol);bromo acetate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;4-nitrobenzaldehyde;2,2,2-trifluoro-1-(4-nitrophenyl)ethanol;trimethyl(trifluoromethyl)silane
• SMILES: CC(=O)OBr.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cc4ccc(C(O)C(F)(F)F)cc4)c3C2=O)c(OC)c1.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cl)c3C2=O)c(OC)c1.C[Si](C)(C)C(F)(F)F.Nc1ccc(C(O)C(F)(F)F)cc1.Nc1ccc(C(O)C(F)(F)F)cc1.O=Cc1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1ccc(C(O)C(F)(F)F)cc1
• InChI: InChI=1S/C30H24F5N3O4.C21H16ClF2N3O3.C8H6F3NO3.2C8H8F3NO.C7H5NO3.C4H9F3Si.C2H3BrO2/c1-41-19-11-10-18(24(13-19)42-2)14-38-15-23-26(29(38)40)22(36-28(37-23)25-20(31)4-3-5-21(25)32)12-16-6-8-17(9-7-16)27(39)30(33,34)35;1-29-12-7-6-11(16(8-12)30-2)9-27-10-15-18(21(27)28)19(22)26-20(25-15)17-13(23)4-3-5-14(17)24;9-8(10,11)7(13)5-1-3-6(4-2-5)12(14)15;2*9-8(10,11)7(13)5-1-3-6(12)4-2-5;9-5-6-1-3-7(4-2-6)8(10)11;1-8(2,3)4(5,6)7;1-2(4)5-3/h3-11,13,27,39H,12,14-15H2,1-2H3;3-8H,9-10H2,1-2H3;1-4,7,13H;2*1-4,7,13H,12H2;1-5H;1-3H3;1H3
• InChIKey: UGCVNYWGJMNNDV-UHFFFAOYSA-N
• XLogP: 20.64
• TPSA: 391.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 19
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2053.06
LogP ≤ 5	20.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(1-(4-aminophenyl)-2,2,2-trifluoroethanol);bromo acetate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;4-nitrobenzaldehyde;2,2,2-trifluoro-1-(4-nitrophenyl)ethanol;trimethyl(trifluoromethyl)silane?

The IUPAC name of bis(1-(4-aminophenyl)-2,2,2-trifluoroethanol);bromo acetate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;4-nitrobenzaldehyde;2,2,2-trifluoro-1-(4-nitrophenyl)ethanol;trimethyl(trifluoromethyl)silane (CID 161082746) is bis(1-(4-aminophenyl)-2,2,2-trifluoroethanol);bromo acetate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;4-nitrobenzaldehyde;2,2,2-trifluoro-1-(4-nitrophenyl)ethanol;trimethyl(trifluoromethyl)silane.

What is the SMILES notation for bis(1-(4-aminophenyl)-2,2,2-trifluoroethanol);bromo acetate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;4-nitrobenzaldehyde;2,2,2-trifluoro-1-(4-nitrophenyl)ethanol;trimethyl(trifluoromethyl)silane?

The canonical SMILES for bis(1-(4-aminophenyl)-2,2,2-trifluoroethanol);bromo acetate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;4-nitrobenzaldehyde;2,2,2-trifluoro-1-(4-nitrophenyl)ethanol;trimethyl(trifluoromethyl)silane is CC(=O)OBr.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cc4ccc(C(O)C(F)(F)F)cc4)c3C2=O)c(OC)c1.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cl)c3C2=O)c(OC)c1.C[Si](C)(C)C(F)(F)F.Nc1ccc(C(O)C(F)(F)F)cc1.Nc1ccc(C(O)C(F)(F)F)cc1.O=Cc1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1ccc(C(O)C(F)(F)F)cc1.

What is the InChIKey of bis(1-(4-aminophenyl)-2,2,2-trifluoroethanol);bromo acetate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;4-nitrobenzaldehyde;2,2,2-trifluoro-1-(4-nitrophenyl)ethanol;trimethyl(trifluoromethyl)silane?

The InChIKey is UGCVNYWGJMNNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F5N3O4.C21H16ClF2N3O3.C8H6F3NO3.2C8H8F3NO.C7H5NO3.C4H9F3Si.C2H3BrO2/c1-41-19-11-10-18(24(13-19)42-2)14-38-15-23-26(29(38)40)22(36-28(37-23)25-20(31)4-3-5-21(25)32)12-16-6-8-17(9-7-16)27(39)30(33,34)35;1-29-12-7-6-11(16(8-12)30-2)9-27-10-15-18(21(27)28)19(22)26-20(25-15)17-13(23)4-3-5-14(17)24;9-8(10,11)7(13)5-1-3-6(4-2-5)12(14)15;2*9-8(10,11)7(13)5-1-3-6(12)4-2-5;9-5-6-1-3-7(4-2-6)8(10)11;1-8(2,3)4(5,6)7;1-2(4)5-3/h3-11,13,27,39H,12,14-15H2,1-2H3;3-8H,9-10H2,1-2H3;1-4,7,13H;2*1-4,7,13H,12H2;1-5H;1-3H3;1H3.

What are the key properties of bis(1-(4-aminophenyl)-2,2,2-trifluoroethanol);bromo acetate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;4-nitrobenzaldehyde;2,2,2-trifluoro-1-(4-nitrophenyl)ethanol;trimethyl(trifluoromethyl)silane?

bis(1-(4-aminophenyl)-2,2,2-trifluoroethanol);bromo acetate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;4-nitrobenzaldehyde;2,2,2-trifluoro-1-(4-nitrophenyl)ethanol;trimethyl(trifluoromethyl)silane has a molecular weight of 2053.06 g/mol, XLogP of 20.64, 19 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-(4-aminophenyl)-2,2,2-trifluoroethanol);bromo acetate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;4-nitrobenzaldehyde;2,2,2-trifluoro-1-(4-nitrophenyl)ethanol;trimethyl(trifluoromethyl)silane is sourced from PubChem (CID 161082746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).