2-trimethylsilylethyl 3-(azepan-1-yl)-2,2-difluoro-3-phenylpropanoate

C20H31F2NO2Si — CID 164675464

IUPAC2-trimethylsilylethyl 3-(azepan-1-yl)-2,2-difluoro-3-phenylpropanoate
SMILESC[Si](C)(C)CCOC(=O)C(F)(F)C(c1ccccc1)N1CCCCCC1
InChIInChI=1S/C20H31F2NO2Si/c1-26(2,3)16-15-25-19(24)20(21,22)18(17-11-7-6-8-12-17)23-13-9-4-5-10-14-23/h6-8,11-12,18H,4-5,9-10,13-16H2,1-3H3
InChIKeyKEWAWFRAMAJGKM-UHFFFAOYSA-N
MW383.56 g/mol
LogP5.12
Rot. Bonds7

About 2-trimethylsilylethyl 3-(azepan-1-yl)-2,2-difluoro-3-phenylpropanoate

2-trimethylsilylethyl 3-(azepan-1-yl)-2,2-difluoro-3-phenylpropanoate (PubChem CID 164675464) has the molecular formula C20H31F2NO2Si and a molecular weight of 383.56 g/mol. Its IUPAC name is 2-trimethylsilylethyl 3-(azepan-1-yl)-2,2-difluoro-3-phenylpropanoate.

Molecular Properties

Compound Name2-trimethylsilylethyl 3-(azepan-1-yl)-2,2-difluoro-3-phenylpropanoate
PubChem CID164675464
Molecular FormulaC20H31F2NO2Si
Molecular Weight383.56 g/mol
Exact Mass383.21
IUPAC Name2-trimethylsilylethyl 3-(azepan-1-yl)-2,2-difluoro-3-phenylpropanoate
SMILESC[Si](C)(C)CCOC(=O)C(F)(F)C(c1ccccc1)N1CCCCCC1
InChIInChI=1S/C20H31F2NO2Si/c1-26(2,3)16-15-25-19(24)20(21,22)18(17-11-7-6-8-12-17)23-13-9-4-5-10-14-23/h6-8,11-12,18H,4-5,9-10,13-16H2,1-3H3
InChIKeyKEWAWFRAMAJGKM-UHFFFAOYSA-N
XLogP5.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.56
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Butaverine
CID 189889
Ethyl 3-(4-fluorophenyl)-3-(octylamino)propanoate
CID 16078853
tert-butyl (2S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-6-[tert-butyl(dimethyl)silyl]oxy-2-fluorohexanoate
CID 135064651
Ethyl 4-acetamido-2,2-difluoro-4-(4-trimethylsilylphenyl)butanoate
CID 154721079
Ethyl 3-(dimethylamino)-2,2-difluoro-3-phenylpropanoate
CID 164675222
Ethyl 2,2-difluoro-3-[methoxy(methyl)amino]-3-phenylpropanoate
CID 164675462
ethyl 2-[(2S)-1-[(1R)-1-phenylethyl]piperidin-2-yl]acetate
CID 11391717
ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluorophenyl)propanoate
CID 15453755
Ethyl 2-[1-[(4-fluorophenyl)methyl]piperidin-2-yl]acetate
CID 18933311
Ethyl 3-dimethylamino-3-(4-fluorophenyl)propionate
CID 19884924
ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate
CID 46837971
Ethyl 2-[1-benzyl-3-(fluoromethyl)pyrrolidin-2-yl]acetate
CID 53820638

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 3-(azepan-1-yl)-2,2-difluoro-3-phenylpropanoate?
The IUPAC name of 2-trimethylsilylethyl 3-(azepan-1-yl)-2,2-difluoro-3-phenylpropanoate (CID 164675464) is 2-trimethylsilylethyl 3-(azepan-1-yl)-2,2-difluoro-3-phenylpropanoate.
What is the SMILES notation for 2-trimethylsilylethyl 3-(azepan-1-yl)-2,2-difluoro-3-phenylpropanoate?
The canonical SMILES for 2-trimethylsilylethyl 3-(azepan-1-yl)-2,2-difluoro-3-phenylpropanoate is C[Si](C)(C)CCOC(=O)C(F)(F)C(c1ccccc1)N1CCCCCC1.
What is the InChIKey of 2-trimethylsilylethyl 3-(azepan-1-yl)-2,2-difluoro-3-phenylpropanoate?
The InChIKey is KEWAWFRAMAJGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F2NO2Si/c1-26(2,3)16-15-25-19(24)20(21,22)18(17-11-7-6-8-12-17)23-13-9-4-5-10-14-23/h6-8,11-12,18H,4-5,9-10,13-16H2,1-3H3.
What are the key properties of 2-trimethylsilylethyl 3-(azepan-1-yl)-2,2-difluoro-3-phenylpropanoate?
2-trimethylsilylethyl 3-(azepan-1-yl)-2,2-difluoro-3-phenylpropanoate has a molecular weight of 383.56 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl 3-(azepan-1-yl)-2,2-difluoro-3-phenylpropanoate is sourced from PubChem (CID 164675464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).