3-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]propane-1,2-diol

C14H19F2NO2Si — CID 168594579

IUPAC3-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]propane-1,2-diol
SMILESC[Si](C)(C)C#Cc1ccc(NCC(O)CO)c(F)c1F
InChIInChI=1S/C14H19F2NO2Si/c1-20(2,3)7-6-10-4-5-12(14(16)13(10)15)17-8-11(19)9-18/h4-5,11,17-19H,8-9H2,1-3H3
InChIKeyRUPMLRGFXUHWQL-UHFFFAOYSA-N
MW299.39 g/mol
LogP1.96
Rot. Bonds4

About 3-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]propane-1,2-diol

3-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]propane-1,2-diol (PubChem CID 168594579) has the molecular formula C14H19F2NO2Si and a molecular weight of 299.39 g/mol. Its IUPAC name is 3-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]propane-1,2-diol.

Molecular Properties

Compound Name3-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]propane-1,2-diol
PubChem CID168594579
Molecular FormulaC14H19F2NO2Si
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name3-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]propane-1,2-diol
SMILESC[Si](C)(C)C#Cc1ccc(NCC(O)CO)c(F)c1F
InChIInChI=1S/C14H19F2NO2Si/c1-20(2,3)7-6-10-4-5-12(14(16)13(10)15)17-8-11(19)9-18/h4-5,11,17-19H,8-9H2,1-3H3
InChIKeyRUPMLRGFXUHWQL-UHFFFAOYSA-N
XLogP1.96
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-chloro-3-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]propan-2-ol
CID 168640134
2-[4-(2,3-dihydroxypropylamino)-2,3-difluorophenyl]acetic acid
CID 168595696
(2S)-3-(3-chloro-2-fluoroanilino)propane-1,2-diol
CID 61143077
2-chloro-4-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbenzonitrile
CID 126600350
2-chloro-4-(2,3-dihydroxypropylamino)-3-methylbenzonitrile
CID 126600352
3-(2-chloro-4-fluoro-3-methylanilino)propane-1,2-diol
CID 168594510
3-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346111
3-(4-ethynyl-2-fluoroanilino)propane-1,2-diol
CID 168594947
3-(4-bromo-2-fluoroanilino)propane-1,2-diol
CID 76891707
3-(2,3-difluoro-5-methoxy-4-methylanilino)propane-1,2-diol
CID 168593831
2-bromo-3-fluoro-4-(2-hydroxypentylamino)benzonitrile
CID 107537406
3-bromo-6-(2,3-dihydroxypropylamino)-2-fluorobenzoic acid
CID 168593535

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]propane-1,2-diol?
The IUPAC name of 3-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]propane-1,2-diol (CID 168594579) is 3-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]propane-1,2-diol.
What is the SMILES notation for 3-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]propane-1,2-diol?
The canonical SMILES for 3-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]propane-1,2-diol is C[Si](C)(C)C#Cc1ccc(NCC(O)CO)c(F)c1F.
What is the InChIKey of 3-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]propane-1,2-diol?
The InChIKey is RUPMLRGFXUHWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO2Si/c1-20(2,3)7-6-10-4-5-12(14(16)13(10)15)17-8-11(19)9-18/h4-5,11,17-19H,8-9H2,1-3H3.
What are the key properties of 3-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]propane-1,2-diol?
3-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]propane-1,2-diol has a molecular weight of 299.39 g/mol, XLogP of 1.96, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]propane-1,2-diol is sourced from PubChem (CID 168594579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).