4-[1-(4-chlorophenyl)-1-(dimethylsilylmethoxy)-2,2,2-trifluoroethyl]aniline;[1-(4-chlorophenyl)-2,2,2-trifluoro-1-(4-nitrophenyl)ethoxy]methyl-dimethylsilane

C34H36Cl2F6N2O4Si2 — CID 161218201

IUPAC4-[1-(4-chlorophenyl)-1-(dimethylsilylmethoxy)-2,2,2-trifluoroethyl]aniline;[1-(4-chlorophenyl)-2,2,2-trifluoro-1-(4-nitrophenyl)ethoxy]methyl-dimethylsilane
SMILESC[SiH](C)COC(c1ccc(Cl)cc1)(c1ccc([N+](=O)[O-])cc1)C(F)(F)F.C[SiH](C)COC(c1ccc(N)cc1)(c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C17H17ClF3NO3Si.C17H19ClF3NOSi/c1-26(2)11-25-16(17(19,20)21,12-3-7-14(18)8-4-12)13-5-9-15(10-6-13)22(23)24;1-24(2)11-23-16(17(19,20)21,12-3-7-14(18)8-4-12)13-5-9-15(22)10-6-13/h3-10,26H,11H2,1-2H3;3-10,24H,11,22H2,1-2H3
InChIKeyUXDRNHOXGWCHGS-UHFFFAOYSA-N
MW777.74 g/mol
LogP9.87
Rot. Bonds11

About 4-[1-(4-chlorophenyl)-1-(dimethylsilylmethoxy)-2,2,2-trifluoroethyl]aniline;[1-(4-chlorophenyl)-2,2,2-trifluoro-1-(4-nitrophenyl)ethoxy]methyl-dimethylsilane

4-[1-(4-chlorophenyl)-1-(dimethylsilylmethoxy)-2,2,2-trifluoroethyl]aniline;[1-(4-chlorophenyl)-2,2,2-trifluoro-1-(4-nitrophenyl)ethoxy]methyl-dimethylsilane (PubChem CID 161218201) has the molecular formula C34H36Cl2F6N2O4Si2 and a molecular weight of 777.74 g/mol. Its IUPAC name is 4-[1-(4-chlorophenyl)-1-(dimethylsilylmethoxy)-2,2,2-trifluoroethyl]aniline;[1-(4-chlorophenyl)-2,2,2-trifluoro-1-(4-nitrophenyl)ethoxy]methyl-dimethylsilane.

Molecular Properties

Compound Name4-[1-(4-chlorophenyl)-1-(dimethylsilylmethoxy)-2,2,2-trifluoroethyl]aniline;[1-(4-chlorophenyl)-2,2,2-trifluoro-1-(4-nitrophenyl)ethoxy]methyl-dimethylsilane
PubChem CID161218201
Molecular FormulaC34H36Cl2F6N2O4Si2
Molecular Weight777.74 g/mol
Exact Mass776.15
IUPAC Name4-[1-(4-chlorophenyl)-1-(dimethylsilylmethoxy)-2,2,2-trifluoroethyl]aniline;[1-(4-chlorophenyl)-2,2,2-trifluoro-1-(4-nitrophenyl)ethoxy]methyl-dimethylsilane
SMILESC[SiH](C)COC(c1ccc(Cl)cc1)(c1ccc([N+](=O)[O-])cc1)C(F)(F)F.C[SiH](C)COC(c1ccc(N)cc1)(c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C17H17ClF3NO3Si.C17H19ClF3NOSi/c1-26(2)11-25-16(17(19,20)21,12-3-7-14(18)8-4-12)13-5-9-15(10-6-13)22(23)24;1-24(2)11-23-16(17(19,20)21,12-3-7-14(18)8-4-12)13-5-9-15(22)10-6-13/h3-10,26H,11H2,1-2H3;3-10,24H,11,22H2,1-2H3
InChIKeyUXDRNHOXGWCHGS-UHFFFAOYSA-N
XLogP9.87
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.74
LogP ≤ 59.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-chlorophenyl)-1-(dimethylsilylmethoxy)-2,2,2-trifluoroethyl]aniline;[1-(4-chlorophenyl)-2,2,2-trifluoro-1-(4-nitrophenyl)ethoxy]methyl-dimethylsilane?
The IUPAC name of 4-[1-(4-chlorophenyl)-1-(dimethylsilylmethoxy)-2,2,2-trifluoroethyl]aniline;[1-(4-chlorophenyl)-2,2,2-trifluoro-1-(4-nitrophenyl)ethoxy]methyl-dimethylsilane (CID 161218201) is 4-[1-(4-chlorophenyl)-1-(dimethylsilylmethoxy)-2,2,2-trifluoroethyl]aniline;[1-(4-chlorophenyl)-2,2,2-trifluoro-1-(4-nitrophenyl)ethoxy]methyl-dimethylsilane.
What is the SMILES notation for 4-[1-(4-chlorophenyl)-1-(dimethylsilylmethoxy)-2,2,2-trifluoroethyl]aniline;[1-(4-chlorophenyl)-2,2,2-trifluoro-1-(4-nitrophenyl)ethoxy]methyl-dimethylsilane?
The canonical SMILES for 4-[1-(4-chlorophenyl)-1-(dimethylsilylmethoxy)-2,2,2-trifluoroethyl]aniline;[1-(4-chlorophenyl)-2,2,2-trifluoro-1-(4-nitrophenyl)ethoxy]methyl-dimethylsilane is C[SiH](C)COC(c1ccc(Cl)cc1)(c1ccc([N+](=O)[O-])cc1)C(F)(F)F.C[SiH](C)COC(c1ccc(N)cc1)(c1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of 4-[1-(4-chlorophenyl)-1-(dimethylsilylmethoxy)-2,2,2-trifluoroethyl]aniline;[1-(4-chlorophenyl)-2,2,2-trifluoro-1-(4-nitrophenyl)ethoxy]methyl-dimethylsilane?
The InChIKey is UXDRNHOXGWCHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3NO3Si.C17H19ClF3NOSi/c1-26(2)11-25-16(17(19,20)21,12-3-7-14(18)8-4-12)13-5-9-15(10-6-13)22(23)24;1-24(2)11-23-16(17(19,20)21,12-3-7-14(18)8-4-12)13-5-9-15(22)10-6-13/h3-10,26H,11H2,1-2H3;3-10,24H,11,22H2,1-2H3.
What are the key properties of 4-[1-(4-chlorophenyl)-1-(dimethylsilylmethoxy)-2,2,2-trifluoroethyl]aniline;[1-(4-chlorophenyl)-2,2,2-trifluoro-1-(4-nitrophenyl)ethoxy]methyl-dimethylsilane?
4-[1-(4-chlorophenyl)-1-(dimethylsilylmethoxy)-2,2,2-trifluoroethyl]aniline;[1-(4-chlorophenyl)-2,2,2-trifluoro-1-(4-nitrophenyl)ethoxy]methyl-dimethylsilane has a molecular weight of 777.74 g/mol, XLogP of 9.87, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-chlorophenyl)-1-(dimethylsilylmethoxy)-2,2,2-trifluoroethyl]aniline;[1-(4-chlorophenyl)-2,2,2-trifluoro-1-(4-nitrophenyl)ethoxy]methyl-dimethylsilane is sourced from PubChem (CID 161218201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).