4-[[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)aniline

C30H38F3N3OSi — CID 165404222

IUPAC4-[[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)aniline
SMILESCC(C)(C)[Si](OCCN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H38F3N3OSi/c1-29(2,3)38(26-10-6-4-7-11-26,27-12-8-5-9-13-27)37-21-20-35-16-18-36(19-17-35)23-24-14-15-25(34)22-28(24)30(31,32)33/h4-15,22H,16-21,23,34H2,1-3H3
InChIKeyBJPOEVICVQZADT-UHFFFAOYSA-N
MW541.73 g/mol
LogP4.98
Rot. Bonds8

About 4-[[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)aniline

4-[[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)aniline (PubChem CID 165404222) has the molecular formula C30H38F3N3OSi and a molecular weight of 541.73 g/mol. Its IUPAC name is 4-[[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)aniline
PubChem CID165404222
Molecular FormulaC30H38F3N3OSi
Molecular Weight541.73 g/mol
Exact Mass541.27
IUPAC Name4-[[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)aniline
SMILESCC(C)(C)[Si](OCCN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H38F3N3OSi/c1-29(2,3)38(26-10-6-4-7-11-26,27-12-8-5-9-13-27)37-21-20-35-16-18-36(19-17-35)23-24-14-15-25(34)22-28(24)30(31,32)33/h4-15,22H,16-21,23,34H2,1-3H3
InChIKeyBJPOEVICVQZADT-UHFFFAOYSA-N
XLogP4.98
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.73
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3-bromopropyl)piperazin-1-yl]ethoxy-tert-butyl-diphenylsilane
CID 53423592
4-[(4-methoxypiperidin-1-yl)methyl]-3-(trifluoromethyl)aniline
CID 81118061
4-[(3,4-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline
CID 81116639
4-[(4,4-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)aniline
CID 138556275
2-[4-[2-(4-bromo-2-chlorophenoxy)ethyl]piperazin-1-yl]ethoxy-tert-butyl-diphenylsilane
CID 91800460
4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)aniline
CID 164559846
2-[4-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanol
CID 71136901
4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenol
CID 117219397
CID 6331752
CID 6331752
tert-butyl-(2-iodoethoxy)-diphenylsilane
CID 11269862
1-(2-fluoroethyl)-4-[[4-propan-2-yl-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 142321618
1-(2-methylsulfonylethyl)-4-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 165404239

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)aniline (CID 165404222) is 4-[[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)aniline is CC(C)(C)[Si](OCCN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)aniline?
The InChIKey is BJPOEVICVQZADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F3N3OSi/c1-29(2,3)38(26-10-6-4-7-11-26,27-12-8-5-9-13-27)37-21-20-35-16-18-36(19-17-35)23-24-14-15-25(34)22-28(24)30(31,32)33/h4-15,22H,16-21,23,34H2,1-3H3.
What are the key properties of 4-[[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)aniline?
4-[[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)aniline has a molecular weight of 541.73 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 165404222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).