1-[3-[1-amino-4-[tert-butyl(dimethyl)silyl]butyl]-5-chloro-2-ethoxy-4-fluorophenyl]ethanone

C20H33ClFNO2Si — CID 90385086

IUPAC1-[3-[1-amino-4-[tert-butyl(dimethyl)silyl]butyl]-5-chloro-2-ethoxy-4-fluorophenyl]ethanone
SMILESCCOc1c(C(C)=O)cc(Cl)c(F)c1C(N)CCC[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H33ClFNO2Si/c1-8-25-19-14(13(2)24)12-15(21)18(22)17(19)16(23)10-9-11-26(6,7)20(3,4)5/h12,16H,8-11,23H2,1-7H3
InChIKeyCJLIXNTZOVONOP-UHFFFAOYSA-N
MW402.03 g/mol
LogP6.37
Rot. Bonds8

About 1-[3-[1-amino-4-[tert-butyl(dimethyl)silyl]butyl]-5-chloro-2-ethoxy-4-fluorophenyl]ethanone

1-[3-[1-amino-4-[tert-butyl(dimethyl)silyl]butyl]-5-chloro-2-ethoxy-4-fluorophenyl]ethanone (PubChem CID 90385086) has the molecular formula C20H33ClFNO2Si and a molecular weight of 402.03 g/mol. Its IUPAC name is 1-[3-[1-amino-4-[tert-butyl(dimethyl)silyl]butyl]-5-chloro-2-ethoxy-4-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[3-[1-amino-4-[tert-butyl(dimethyl)silyl]butyl]-5-chloro-2-ethoxy-4-fluorophenyl]ethanone
PubChem CID90385086
Molecular FormulaC20H33ClFNO2Si
Molecular Weight402.03 g/mol
Exact Mass401.20
IUPAC Name1-[3-[1-amino-4-[tert-butyl(dimethyl)silyl]butyl]-5-chloro-2-ethoxy-4-fluorophenyl]ethanone
SMILESCCOc1c(C(C)=O)cc(Cl)c(F)c1C(N)CCC[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H33ClFNO2Si/c1-8-25-19-14(13(2)24)12-15(21)18(22)17(19)16(23)10-9-11-26(6,7)20(3,4)5/h12,16H,8-11,23H2,1-7H3
InChIKeyCJLIXNTZOVONOP-UHFFFAOYSA-N
XLogP6.37
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.03
LogP ≤ 56.37
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 1-[3-[1-amino-4-[tert-butyl(dimethyl)silyl]butyl]-5-chloro-2-ethoxy-4-fluorophenyl]ethanone?
The IUPAC name of 1-[3-[1-amino-4-[tert-butyl(dimethyl)silyl]butyl]-5-chloro-2-ethoxy-4-fluorophenyl]ethanone (CID 90385086) is 1-[3-[1-amino-4-[tert-butyl(dimethyl)silyl]butyl]-5-chloro-2-ethoxy-4-fluorophenyl]ethanone.
What is the SMILES notation for 1-[3-[1-amino-4-[tert-butyl(dimethyl)silyl]butyl]-5-chloro-2-ethoxy-4-fluorophenyl]ethanone?
The canonical SMILES for 1-[3-[1-amino-4-[tert-butyl(dimethyl)silyl]butyl]-5-chloro-2-ethoxy-4-fluorophenyl]ethanone is CCOc1c(C(C)=O)cc(Cl)c(F)c1C(N)CCC[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[3-[1-amino-4-[tert-butyl(dimethyl)silyl]butyl]-5-chloro-2-ethoxy-4-fluorophenyl]ethanone?
The InChIKey is CJLIXNTZOVONOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33ClFNO2Si/c1-8-25-19-14(13(2)24)12-15(21)18(22)17(19)16(23)10-9-11-26(6,7)20(3,4)5/h12,16H,8-11,23H2,1-7H3.
What are the key properties of 1-[3-[1-amino-4-[tert-butyl(dimethyl)silyl]butyl]-5-chloro-2-ethoxy-4-fluorophenyl]ethanone?
1-[3-[1-amino-4-[tert-butyl(dimethyl)silyl]butyl]-5-chloro-2-ethoxy-4-fluorophenyl]ethanone has a molecular weight of 402.03 g/mol, XLogP of 6.37, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-amino-4-[tert-butyl(dimethyl)silyl]butyl]-5-chloro-2-ethoxy-4-fluorophenyl]ethanone is sourced from PubChem (CID 90385086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).