2,6-dichloro-4-[(2S)-1,1,1-trifluoro-2-trimethylsilyloxypropan-2-yl]aniline

C12H16Cl2F3NOSi — CID 140801946

IUPAC2,6-dichloro-4-[(2S)-1,1,1-trifluoro-2-trimethylsilyloxypropan-2-yl]aniline
SMILESC[C@](O[Si](C)(C)C)(c1cc(Cl)c(N)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C12H16Cl2F3NOSi/c1-11(12(15,16)17,19-20(2,3)4)7-5-8(13)10(18)9(14)6-7/h5-6H,18H2,1-4H3/t11-/m0/s1
InChIKeyKGGZMDIGCJIXTJ-NSHDSACASA-N
MW346.25 g/mol
LogP5.20
Rot. Bonds3

About 2,6-dichloro-4-[(2S)-1,1,1-trifluoro-2-trimethylsilyloxypropan-2-yl]aniline

2,6-dichloro-4-[(2S)-1,1,1-trifluoro-2-trimethylsilyloxypropan-2-yl]aniline (PubChem CID 140801946) has the molecular formula C12H16Cl2F3NOSi and a molecular weight of 346.25 g/mol. Its IUPAC name is 2,6-dichloro-4-[(2S)-1,1,1-trifluoro-2-trimethylsilyloxypropan-2-yl]aniline.

Molecular Properties

Compound Name2,6-dichloro-4-[(2S)-1,1,1-trifluoro-2-trimethylsilyloxypropan-2-yl]aniline
PubChem CID140801946
Molecular FormulaC12H16Cl2F3NOSi
Molecular Weight346.25 g/mol
Exact Mass345.03
IUPAC Name2,6-dichloro-4-[(2S)-1,1,1-trifluoro-2-trimethylsilyloxypropan-2-yl]aniline
SMILESC[C@](O[Si](C)(C)C)(c1cc(Cl)c(N)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C12H16Cl2F3NOSi/c1-11(12(15,16)17,19-20(2,3)4)7-5-8(13)10(18)9(14)6-7/h5-6H,18H2,1-4H3/t11-/m0/s1
InChIKeyKGGZMDIGCJIXTJ-NSHDSACASA-N
XLogP5.20
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.25
LogP ≤ 55.20
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 2,6-dichloro-4-[(2S)-1,1,1-trifluoro-2-trimethylsilyloxypropan-2-yl]aniline?
The IUPAC name of 2,6-dichloro-4-[(2S)-1,1,1-trifluoro-2-trimethylsilyloxypropan-2-yl]aniline (CID 140801946) is 2,6-dichloro-4-[(2S)-1,1,1-trifluoro-2-trimethylsilyloxypropan-2-yl]aniline.
What is the SMILES notation for 2,6-dichloro-4-[(2S)-1,1,1-trifluoro-2-trimethylsilyloxypropan-2-yl]aniline?
The canonical SMILES for 2,6-dichloro-4-[(2S)-1,1,1-trifluoro-2-trimethylsilyloxypropan-2-yl]aniline is C[C@](O[Si](C)(C)C)(c1cc(Cl)c(N)c(Cl)c1)C(F)(F)F.
What is the InChIKey of 2,6-dichloro-4-[(2S)-1,1,1-trifluoro-2-trimethylsilyloxypropan-2-yl]aniline?
The InChIKey is KGGZMDIGCJIXTJ-NSHDSACASA-N. The full InChI is InChI=1S/C12H16Cl2F3NOSi/c1-11(12(15,16)17,19-20(2,3)4)7-5-8(13)10(18)9(14)6-7/h5-6H,18H2,1-4H3/t11-/m0/s1.
What are the key properties of 2,6-dichloro-4-[(2S)-1,1,1-trifluoro-2-trimethylsilyloxypropan-2-yl]aniline?
2,6-dichloro-4-[(2S)-1,1,1-trifluoro-2-trimethylsilyloxypropan-2-yl]aniline has a molecular weight of 346.25 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-[(2S)-1,1,1-trifluoro-2-trimethylsilyloxypropan-2-yl]aniline is sourced from PubChem (CID 140801946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).