ethynyl(trimethyl)silane;4-fluoro-2-iodoaniline;4-fluoro-2-(2-trimethylsilylethynyl)aniline

C22H29F2IN2Si2 — CID 159717629

IUPACethynyl(trimethyl)silane;4-fluoro-2-iodoaniline;4-fluoro-2-(2-trimethylsilylethynyl)aniline
SMILESC#C[Si](C)(C)C.C[Si](C)(C)C#Cc1cc(F)ccc1N.Nc1ccc(F)cc1I
InChIInChI=1S/C11H14FNSi.C6H5FIN.C5H10Si/c1-14(2,3)7-6-9-8-10(12)4-5-11(9)13;7-4-1-2-6(9)5(8)3-4;1-5-6(2,3)4/h4-5,8H,13H2,1-3H3;1-3H,9H2;1H,2-4H3
InChIKeyMZQAJTRQFJXAKJ-UHFFFAOYSA-N
MW542.56 g/mol
LogP6.15
Rot. Bonds

About ethynyl(trimethyl)silane;4-fluoro-2-iodoaniline;4-fluoro-2-(2-trimethylsilylethynyl)aniline

ethynyl(trimethyl)silane;4-fluoro-2-iodoaniline;4-fluoro-2-(2-trimethylsilylethynyl)aniline (PubChem CID 159717629) has the molecular formula C22H29F2IN2Si2 and a molecular weight of 542.56 g/mol. Its IUPAC name is ethynyl(trimethyl)silane;4-fluoro-2-iodoaniline;4-fluoro-2-(2-trimethylsilylethynyl)aniline.

Molecular Properties

Compound Nameethynyl(trimethyl)silane;4-fluoro-2-iodoaniline;4-fluoro-2-(2-trimethylsilylethynyl)aniline
PubChem CID159717629
Molecular FormulaC22H29F2IN2Si2
Molecular Weight542.56 g/mol
Exact Mass542.09
IUPAC Nameethynyl(trimethyl)silane;4-fluoro-2-iodoaniline;4-fluoro-2-(2-trimethylsilylethynyl)aniline
SMILESC#C[Si](C)(C)C.C[Si](C)(C)C#Cc1cc(F)ccc1N.Nc1ccc(F)cc1I
InChIInChI=1S/C11H14FNSi.C6H5FIN.C5H10Si/c1-14(2,3)7-6-9-8-10(12)4-5-11(9)13;7-4-1-2-6(9)5(8)3-4;1-5-6(2,3)4/h4-5,8H,13H2,1-3H3;1-3H,9H2;1H,2-4H3
InChIKeyMZQAJTRQFJXAKJ-UHFFFAOYSA-N
XLogP6.15
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.56
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-fluoro-2-(2-trimethylsilylethynyl)phenyl]boronic acid
CID 168984899
4-iodo-3-(2-trimethylsilylethynyl)aniline
CID 174149148
2-(2-bromo-4-fluorophenyl)ethynyl-trimethylsilane
CID 168984861
3-(2-trimethylsilylethynyl)pyridin-4-amine
CID 23521597
2-amino-5-fluorobenzonitrile
CID 2737704
2-(4-chlorobut-1-ynyl)-4-fluoroaniline
CID 170467482
2-[2,4-difluoro-5-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane
CID 102134851
1-[1-[4-amino-3-(2-trimethylsilylethynyl)phenyl]cyclopropyl]ethanone
CID 59636806
2-(2-chloro-5-fluoro-3-pyridinyl)ethynyl-trimethylsilane
CID 170905430
2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl-trimethylsilane;2,4-difluoro-3-iodo-1,5-dimethoxybenzene;ethynyl(trimethyl)silane
CID 159146471
tert-butyl 3-(2-amino-5-fluorophenyl)prop-2-ynoate
CID 165458918
3-(2,4-difluorophenyl)-5-(2-trimethylsilylethynyl)aniline
CID 131747401

Frequently Asked Questions

What is the IUPAC name of ethynyl(trimethyl)silane;4-fluoro-2-iodoaniline;4-fluoro-2-(2-trimethylsilylethynyl)aniline?
The IUPAC name of ethynyl(trimethyl)silane;4-fluoro-2-iodoaniline;4-fluoro-2-(2-trimethylsilylethynyl)aniline (CID 159717629) is ethynyl(trimethyl)silane;4-fluoro-2-iodoaniline;4-fluoro-2-(2-trimethylsilylethynyl)aniline.
What is the SMILES notation for ethynyl(trimethyl)silane;4-fluoro-2-iodoaniline;4-fluoro-2-(2-trimethylsilylethynyl)aniline?
The canonical SMILES for ethynyl(trimethyl)silane;4-fluoro-2-iodoaniline;4-fluoro-2-(2-trimethylsilylethynyl)aniline is C#C[Si](C)(C)C.C[Si](C)(C)C#Cc1cc(F)ccc1N.Nc1ccc(F)cc1I.
What is the InChIKey of ethynyl(trimethyl)silane;4-fluoro-2-iodoaniline;4-fluoro-2-(2-trimethylsilylethynyl)aniline?
The InChIKey is MZQAJTRQFJXAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNSi.C6H5FIN.C5H10Si/c1-14(2,3)7-6-9-8-10(12)4-5-11(9)13;7-4-1-2-6(9)5(8)3-4;1-5-6(2,3)4/h4-5,8H,13H2,1-3H3;1-3H,9H2;1H,2-4H3.
What are the key properties of ethynyl(trimethyl)silane;4-fluoro-2-iodoaniline;4-fluoro-2-(2-trimethylsilylethynyl)aniline?
ethynyl(trimethyl)silane;4-fluoro-2-iodoaniline;4-fluoro-2-(2-trimethylsilylethynyl)aniline has a molecular weight of 542.56 g/mol, XLogP of 6.15, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethynyl(trimethyl)silane;4-fluoro-2-iodoaniline;4-fluoro-2-(2-trimethylsilylethynyl)aniline is sourced from PubChem (CID 159717629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).