2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,4-trifluorobutanoic acid

C12H23F3O3Si — CID 140678729

IUPAC2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,4-trifluorobutanoic acid
SMILESCC(C)(C)[Si](C)(C)OCCC(CC(F)(F)F)C(=O)O
InChIInChI=1S/C12H23F3O3Si/c1-11(2,3)19(4,5)18-7-6-9(10(16)17)8-12(13,14)15/h9H,6-8H2,1-5H3,(H,16,17)
InChIKeyQPEVLOSPRBJLBL-UHFFFAOYSA-N
MW300.39 g/mol
LogP4.05
Rot. Bonds6

About 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,4-trifluorobutanoic acid

2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,4-trifluorobutanoic acid (PubChem CID 140678729) has the molecular formula C12H23F3O3Si and a molecular weight of 300.39 g/mol. Its IUPAC name is 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,4-trifluorobutanoic acid
PubChem CID140678729
Molecular FormulaC12H23F3O3Si
Molecular Weight300.39 g/mol
Exact Mass300.14
IUPAC Name2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,4-trifluorobutanoic acid
SMILESCC(C)(C)[Si](C)(C)OCCC(CC(F)(F)F)C(=O)O
InChIInChI=1S/C12H23F3O3Si/c1-11(2,3)19(4,5)18-7-6-9(10(16)17)8-12(13,14)15/h9H,6-8H2,1-5H3,(H,16,17)
InChIKeyQPEVLOSPRBJLBL-UHFFFAOYSA-N
XLogP4.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S)-2-amino-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pentanedioic acid
CID 89136384
2-amino-5-[tert-butyl(dimethyl)silyl]oxypentanoic acid
CID 175131179
6-[tert-butyl(dimethyl)silyl]oxy-2-fluorohexanoic acid
CID 19776884
2-amino-4-[tert-butyl(dimethyl)silyl]oxybutanoic acid;butanoic acid
CID 162143782
(3S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpentane-2,3-diol
CID 71545770
(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]butanoic acid
CID 58433537
3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-[hydroxy(dimethyl)silyl]-7-methyloctan-2-one
CID 88585104
methyl 5-[tert-butyl(dimethyl)silyl]oxy-3-methylpentanoate
CID 14234520
(3R,4S)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxyhexan-2-one
CID 16756247
ethyl (3R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpentanoate
CID 101084181
2-[[tert-butyl(dimethyl)silyl]oxymethyl]dodecanoic acid
CID 25213691
8-[tert-butyl(dimethyl)silyl]oxy-2-(methylamino)octanoic acid
CID 142782912

Frequently Asked Questions

What is the IUPAC name of 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,4-trifluorobutanoic acid?
The IUPAC name of 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,4-trifluorobutanoic acid (CID 140678729) is 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,4-trifluorobutanoic acid is CC(C)(C)[Si](C)(C)OCCC(CC(F)(F)F)C(=O)O.
What is the InChIKey of 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,4-trifluorobutanoic acid?
The InChIKey is QPEVLOSPRBJLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3O3Si/c1-11(2,3)19(4,5)18-7-6-9(10(16)17)8-12(13,14)15/h9H,6-8H2,1-5H3,(H,16,17).
What are the key properties of 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,4-trifluorobutanoic acid?
2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,4-trifluorobutanoic acid has a molecular weight of 300.39 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 140678729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).