3-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-trimethylsilyloxyethyl]aniline

C17H19ClF3NOSi — CID 141260456

IUPAC3-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-trimethylsilyloxyethyl]aniline
SMILESC[Si](C)(C)OC(c1ccc(Cl)cc1)(c1cccc(N)c1)C(F)(F)F
InChIInChI=1S/C17H19ClF3NOSi/c1-24(2,3)23-16(17(19,20)21,12-7-9-14(18)10-8-12)13-5-4-6-15(22)11-13/h4-11H,22H2,1-3H3
InChIKeyVGFXEEYSHOTBHZ-UHFFFAOYSA-N
MW373.88 g/mol
LogP5.58
Rot. Bonds4

About 3-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-trimethylsilyloxyethyl]aniline

3-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-trimethylsilyloxyethyl]aniline (PubChem CID 141260456) has the molecular formula C17H19ClF3NOSi and a molecular weight of 373.88 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-trimethylsilyloxyethyl]aniline.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-trimethylsilyloxyethyl]aniline
PubChem CID141260456
Molecular FormulaC17H19ClF3NOSi
Molecular Weight373.88 g/mol
Exact Mass373.09
IUPAC Name3-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-trimethylsilyloxyethyl]aniline
SMILESC[Si](C)(C)OC(c1ccc(Cl)cc1)(c1cccc(N)c1)C(F)(F)F
InChIInChI=1S/C17H19ClF3NOSi/c1-24(2,3)23-16(17(19,20)21,12-7-9-14(18)10-8-12)13-5-4-6-15(22)11-13/h4-11H,22H2,1-3H3
InChIKeyVGFXEEYSHOTBHZ-UHFFFAOYSA-N
XLogP5.58
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.88
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-trimethylsilyloxyethyl]aniline?
The IUPAC name of 3-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-trimethylsilyloxyethyl]aniline (CID 141260456) is 3-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-trimethylsilyloxyethyl]aniline.
What is the SMILES notation for 3-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-trimethylsilyloxyethyl]aniline?
The canonical SMILES for 3-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-trimethylsilyloxyethyl]aniline is C[Si](C)(C)OC(c1ccc(Cl)cc1)(c1cccc(N)c1)C(F)(F)F.
What is the InChIKey of 3-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-trimethylsilyloxyethyl]aniline?
The InChIKey is VGFXEEYSHOTBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF3NOSi/c1-24(2,3)23-16(17(19,20)21,12-7-9-14(18)10-8-12)13-5-4-6-15(22)11-13/h4-11H,22H2,1-3H3.
What are the key properties of 3-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-trimethylsilyloxyethyl]aniline?
3-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-trimethylsilyloxyethyl]aniline has a molecular weight of 373.88 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-trimethylsilyloxyethyl]aniline is sourced from PubChem (CID 141260456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).