3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-N-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]aniline

C21H28ClF3N2OSi — CID 58007556

IUPAC3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-N-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]aniline
SMILESCC(C)(C)[Si](C)(C)OCc1cc(NCCc2ccc(C(F)(F)F)cn2)ccc1Cl
InChIInChI=1S/C21H28ClF3N2OSi/c1-20(2,3)29(4,5)28-14-15-12-18(8-9-19(15)22)26-11-10-17-7-6-16(13-27-17)21(23,24)25/h6-9,12-13,26H,10-11,14H2,1-5H3
InChIKeyLPXRVOQEGZXMCF-UHFFFAOYSA-N
MW445.00 g/mol
LogP6.93
Rot. Bonds7

About 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-N-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]aniline

3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-N-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]aniline (PubChem CID 58007556) has the molecular formula C21H28ClF3N2OSi and a molecular weight of 445.00 g/mol. Its IUPAC name is 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-N-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]aniline.

Molecular Properties

Compound Name3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-N-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]aniline
PubChem CID58007556
Molecular FormulaC21H28ClF3N2OSi
Molecular Weight445.00 g/mol
Exact Mass444.16
IUPAC Name3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-N-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]aniline
SMILESCC(C)(C)[Si](C)(C)OCc1cc(NCCc2ccc(C(F)(F)F)cn2)ccc1Cl
InChIInChI=1S/C21H28ClF3N2OSi/c1-20(2,3)29(4,5)28-14-15-12-18(8-9-19(15)22)26-11-10-17-7-6-16(13-27-17)21(23,24)25/h6-9,12-13,26H,10-11,14H2,1-5H3
InChIKeyLPXRVOQEGZXMCF-UHFFFAOYSA-N
XLogP6.93
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.00
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-N-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]aniline?
The IUPAC name of 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-N-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]aniline (CID 58007556) is 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-N-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]aniline.
What is the SMILES notation for 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-N-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]aniline?
The canonical SMILES for 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-N-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]aniline is CC(C)(C)[Si](C)(C)OCc1cc(NCCc2ccc(C(F)(F)F)cn2)ccc1Cl.
What is the InChIKey of 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-N-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]aniline?
The InChIKey is LPXRVOQEGZXMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClF3N2OSi/c1-20(2,3)29(4,5)28-14-15-12-18(8-9-19(15)22)26-11-10-17-7-6-16(13-27-17)21(23,24)25/h6-9,12-13,26H,10-11,14H2,1-5H3.
What are the key properties of 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-N-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]aniline?
3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-N-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]aniline has a molecular weight of 445.00 g/mol, XLogP of 6.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-N-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]aniline is sourced from PubChem (CID 58007556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).