tert-butyl N-[1-(5-fluoro-2-trimethylsilyl-1-benzofuran-7-yl)propan-2-yl]carbamate;1-(5-fluoro-2-trimethylsilyl-1-benzofuran-7-yl)propan-2-amine;hydrochloride

C33H49ClF2N2O4Si2 — CID 158406200

IUPACtert-butyl N-[1-(5-fluoro-2-trimethylsilyl-1-benzofuran-7-yl)propan-2-yl]carbamate;1-(5-fluoro-2-trimethylsilyl-1-benzofuran-7-yl)propan-2-amine;hydrochloride
SMILESCC(Cc1cc(F)cc2cc([Si](C)(C)C)oc12)NC(=O)OC(C)(C)C.CC(N)Cc1cc(F)cc2cc([Si](C)(C)C)oc12.Cl
InChIInChI=1S/C19H28FNO3Si.C14H20FNOSi.ClH/c1-12(21-18(22)24-19(2,3)4)8-13-9-15(20)10-14-11-16(23-17(13)14)25(5,6)7;1-9(16)5-10-6-12(15)7-11-8-13(17-14(10)11)18(2,3)4;/h9-12H,8H2,1-7H3,(H,21,22);6-9H,5,16H2,1-4H3;1H
InChIKeyGYSOOYDESRNWTM-UHFFFAOYSA-N
MW667.39 g/mol
LogP8.00
Rot. Bonds7

About tert-butyl N-[1-(5-fluoro-2-trimethylsilyl-1-benzofuran-7-yl)propan-2-yl]carbamate;1-(5-fluoro-2-trimethylsilyl-1-benzofuran-7-yl)propan-2-amine;hydrochloride

tert-butyl N-[1-(5-fluoro-2-trimethylsilyl-1-benzofuran-7-yl)propan-2-yl]carbamate;1-(5-fluoro-2-trimethylsilyl-1-benzofuran-7-yl)propan-2-amine;hydrochloride (PubChem CID 158406200) has the molecular formula C33H49ClF2N2O4Si2 and a molecular weight of 667.39 g/mol. Its IUPAC name is tert-butyl N-[1-(5-fluoro-2-trimethylsilyl-1-benzofuran-7-yl)propan-2-yl]carbamate;1-(5-fluoro-2-trimethylsilyl-1-benzofuran-7-yl)propan-2-amine;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[1-(5-fluoro-2-trimethylsilyl-1-benzofuran-7-yl)propan-2-yl]carbamate;1-(5-fluoro-2-trimethylsilyl-1-benzofuran-7-yl)propan-2-amine;hydrochloride
PubChem CID158406200
Molecular FormulaC33H49ClF2N2O4Si2
Molecular Weight667.39 g/mol
Exact Mass666.29
IUPAC Nametert-butyl N-[1-(5-fluoro-2-trimethylsilyl-1-benzofuran-7-yl)propan-2-yl]carbamate;1-(5-fluoro-2-trimethylsilyl-1-benzofuran-7-yl)propan-2-amine;hydrochloride
SMILESCC(Cc1cc(F)cc2cc([Si](C)(C)C)oc12)NC(=O)OC(C)(C)C.CC(N)Cc1cc(F)cc2cc([Si](C)(C)C)oc12.Cl
InChIInChI=1S/C19H28FNO3Si.C14H20FNOSi.ClH/c1-12(21-18(22)24-19(2,3)4)8-13-9-15(20)10-14-11-16(23-17(13)14)25(5,6)7;1-9(16)5-10-6-12(15)7-11-8-13(17-14(10)11)18(2,3)4;/h9-12H,8H2,1-7H3,(H,21,22);6-9H,5,16H2,1-4H3;1H
InChIKeyGYSOOYDESRNWTM-UHFFFAOYSA-N
XLogP8.00
TPSA90.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.39
LogP ≤ 58.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

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CID 70191002
5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-benzofuran-7-carboxylic acid
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tert-butyl N-[1-(5-nitro-1-benzofuran-7-yl)propan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(5-fluoro-2-trimethylsilyl-1-benzofuran-7-yl)propan-2-yl]carbamate;1-(5-fluoro-2-trimethylsilyl-1-benzofuran-7-yl)propan-2-amine;hydrochloride?
The IUPAC name of tert-butyl N-[1-(5-fluoro-2-trimethylsilyl-1-benzofuran-7-yl)propan-2-yl]carbamate;1-(5-fluoro-2-trimethylsilyl-1-benzofuran-7-yl)propan-2-amine;hydrochloride (CID 158406200) is tert-butyl N-[1-(5-fluoro-2-trimethylsilyl-1-benzofuran-7-yl)propan-2-yl]carbamate;1-(5-fluoro-2-trimethylsilyl-1-benzofuran-7-yl)propan-2-amine;hydrochloride.
What is the SMILES notation for tert-butyl N-[1-(5-fluoro-2-trimethylsilyl-1-benzofuran-7-yl)propan-2-yl]carbamate;1-(5-fluoro-2-trimethylsilyl-1-benzofuran-7-yl)propan-2-amine;hydrochloride?
The canonical SMILES for tert-butyl N-[1-(5-fluoro-2-trimethylsilyl-1-benzofuran-7-yl)propan-2-yl]carbamate;1-(5-fluoro-2-trimethylsilyl-1-benzofuran-7-yl)propan-2-amine;hydrochloride is CC(Cc1cc(F)cc2cc([Si](C)(C)C)oc12)NC(=O)OC(C)(C)C.CC(N)Cc1cc(F)cc2cc([Si](C)(C)C)oc12.Cl.
What is the InChIKey of tert-butyl N-[1-(5-fluoro-2-trimethylsilyl-1-benzofuran-7-yl)propan-2-yl]carbamate;1-(5-fluoro-2-trimethylsilyl-1-benzofuran-7-yl)propan-2-amine;hydrochloride?
The InChIKey is GYSOOYDESRNWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FNO3Si.C14H20FNOSi.ClH/c1-12(21-18(22)24-19(2,3)4)8-13-9-15(20)10-14-11-16(23-17(13)14)25(5,6)7;1-9(16)5-10-6-12(15)7-11-8-13(17-14(10)11)18(2,3)4;/h9-12H,8H2,1-7H3,(H,21,22);6-9H,5,16H2,1-4H3;1H.
What are the key properties of tert-butyl N-[1-(5-fluoro-2-trimethylsilyl-1-benzofuran-7-yl)propan-2-yl]carbamate;1-(5-fluoro-2-trimethylsilyl-1-benzofuran-7-yl)propan-2-amine;hydrochloride?
tert-butyl N-[1-(5-fluoro-2-trimethylsilyl-1-benzofuran-7-yl)propan-2-yl]carbamate;1-(5-fluoro-2-trimethylsilyl-1-benzofuran-7-yl)propan-2-amine;hydrochloride has a molecular weight of 667.39 g/mol, XLogP of 8.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(5-fluoro-2-trimethylsilyl-1-benzofuran-7-yl)propan-2-yl]carbamate;1-(5-fluoro-2-trimethylsilyl-1-benzofuran-7-yl)propan-2-amine;hydrochloride is sourced from PubChem (CID 158406200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).