2-[[3-(4-fluorophenyl)-5-trimethylsilylpent-2-en-4-ynyl]-methylamino]acetic acid

C17H22FNO2Si — CID 90797501

IUPAC2-[[3-(4-fluorophenyl)-5-trimethylsilylpent-2-en-4-ynyl]-methylamino]acetic acid
SMILESCN(CC=C(C#C[Si](C)(C)C)c1ccc(F)cc1)CC(=O)O
InChIInChI=1S/C17H22FNO2Si/c1-19(13-17(20)21)11-9-15(10-12-22(2,3)4)14-5-7-16(18)8-6-14/h5-9H,11,13H2,1-4H3,(H,20,21)
InChIKeyADBAPBBKVYNJFS-UHFFFAOYSA-N
MW319.45 g/mol
LogP3.11
Rot. Bonds5

About 2-[[3-(4-fluorophenyl)-5-trimethylsilylpent-2-en-4-ynyl]-methylamino]acetic acid

2-[[3-(4-fluorophenyl)-5-trimethylsilylpent-2-en-4-ynyl]-methylamino]acetic acid (PubChem CID 90797501) has the molecular formula C17H22FNO2Si and a molecular weight of 319.45 g/mol. Its IUPAC name is 2-[[3-(4-fluorophenyl)-5-trimethylsilylpent-2-en-4-ynyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-(4-fluorophenyl)-5-trimethylsilylpent-2-en-4-ynyl]-methylamino]acetic acid
PubChem CID90797501
Molecular FormulaC17H22FNO2Si
Molecular Weight319.45 g/mol
Exact Mass319.14
IUPAC Name2-[[3-(4-fluorophenyl)-5-trimethylsilylpent-2-en-4-ynyl]-methylamino]acetic acid
SMILESCN(CC=C(C#C[Si](C)(C)C)c1ccc(F)cc1)CC(=O)O
InChIInChI=1S/C17H22FNO2Si/c1-19(13-17(20)21)11-9-15(10-12-22(2,3)4)14-5-7-16(18)8-6-14/h5-9H,11,13H2,1-4H3,(H,20,21)
InChIKeyADBAPBBKVYNJFS-UHFFFAOYSA-N
XLogP3.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-fluorophenyl)pent-2-en-4-ynyl-methylamino]acetic acid
CID 90858503
3-(4-fluorophenyl)-5-trimethylsilylpent-2-en-4-yn-1-ol
CID 73448051
2-[[3-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)pent-2-en-4-ynyl]-methylamino]acetic acid;2-[methyl-[5-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]amino]acetic acid
CID 162092414
2-[methyl-[(E)-5-naphthalen-1-yl-3-phenylpent-2-en-4-ynyl]amino]acetic acid
CID 18517051
2-[[(E)-5-(4-methoxyphenyl)-3-phenylpent-2-en-4-ynyl]-methylamino]acetic acid
CID 18517080
2-[[5-(4-methoxyphenyl)-3-phenylpent-2-en-4-ynyl]-methylamino]acetic acid
CID 73448058
2-[[(E)-5-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)pent-2-en-4-ynyl]-methylamino]acetic acid
CID 10109533
2-[methyl-[3-phenyl-5-(4-propylphenyl)pent-2-en-4-ynyl]amino]acetic acid
CID 85040478
2-[methyl-[3-phenyl-5-(4-thiophen-3-ylphenyl)pent-2-en-4-ynyl]amino]acetic acid
CID 85045559
1-(4-fluorophenyl)-2-[methyl(2,2,2-trifluoroethyl)amino]ethanone
CID 60891207
2-[[(E)-5-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-3-phenylpent-2-en-4-ynyl]-methylamino]acetamide
CID 143247598
1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl-methylamino]propan-1-one
CID 60649629

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-fluorophenyl)-5-trimethylsilylpent-2-en-4-ynyl]-methylamino]acetic acid?
The IUPAC name of 2-[[3-(4-fluorophenyl)-5-trimethylsilylpent-2-en-4-ynyl]-methylamino]acetic acid (CID 90797501) is 2-[[3-(4-fluorophenyl)-5-trimethylsilylpent-2-en-4-ynyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[3-(4-fluorophenyl)-5-trimethylsilylpent-2-en-4-ynyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[3-(4-fluorophenyl)-5-trimethylsilylpent-2-en-4-ynyl]-methylamino]acetic acid is CN(CC=C(C#C[Si](C)(C)C)c1ccc(F)cc1)CC(=O)O.
What is the InChIKey of 2-[[3-(4-fluorophenyl)-5-trimethylsilylpent-2-en-4-ynyl]-methylamino]acetic acid?
The InChIKey is ADBAPBBKVYNJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO2Si/c1-19(13-17(20)21)11-9-15(10-12-22(2,3)4)14-5-7-16(18)8-6-14/h5-9H,11,13H2,1-4H3,(H,20,21).
What are the key properties of 2-[[3-(4-fluorophenyl)-5-trimethylsilylpent-2-en-4-ynyl]-methylamino]acetic acid?
2-[[3-(4-fluorophenyl)-5-trimethylsilylpent-2-en-4-ynyl]-methylamino]acetic acid has a molecular weight of 319.45 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-fluorophenyl)-5-trimethylsilylpent-2-en-4-ynyl]-methylamino]acetic acid is sourced from PubChem (CID 90797501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).