(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4,4,4-trifluorobutanal

C20H23F3O2Si — CID 91243665

IUPAC(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4,4,4-trifluorobutanal
SMILESCC(C)(C)[Si](O[C@@H](CC=O)C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H23F3O2Si/c1-19(2,3)26(16-10-6-4-7-11-16,17-12-8-5-9-13-17)25-18(14-15-24)20(21,22)23/h4-13,15,18H,14H2,1-3H3/t18-/m0/s1
InChIKeyXBCMOQKCWWKALY-SFHVURJKSA-N
MW380.48 g/mol
LogP4.08
Rot. Bonds6

About (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4,4,4-trifluorobutanal

(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4,4,4-trifluorobutanal (PubChem CID 91243665) has the molecular formula C20H23F3O2Si and a molecular weight of 380.48 g/mol. Its IUPAC name is (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4,4,4-trifluorobutanal.

Molecular Properties

Compound Name(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4,4,4-trifluorobutanal
PubChem CID91243665
Molecular FormulaC20H23F3O2Si
Molecular Weight380.48 g/mol
Exact Mass380.14
IUPAC Name(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4,4,4-trifluorobutanal
SMILESCC(C)(C)[Si](O[C@@H](CC=O)C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H23F3O2Si/c1-19(2,3)26(16-10-6-4-7-11-16,17-12-8-5-9-13-17)25-18(14-15-24)20(21,22)23/h4-13,15,18H,14H2,1-3H3/t18-/m0/s1
InChIKeyXBCMOQKCWWKALY-SFHVURJKSA-N
XLogP4.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[tert-butyl(diphenyl)silyl]oxybutanal
CID 10936306
3-[tert-butyl(diphenyl)silyl]oxypent-4-enal
CID 85402432
(5S)-5-[tert-butyl(diphenyl)silyl]oxyhexanal
CID 24755231
(2S)-2-[tert-butyl(diphenyl)silyl]oxyheptanal
CID 10937503
tert-butyl-[(2Z,7Z)-nona-2,7-dien-5-yl]oxy-diphenylsilane
CID 58139640
methyl (3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-oxobutanoate
CID 11303215
tert-butyl-pentan-3-yloxy-diphenylsilane
CID 58776136
tert-butyl-[(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-1,2-diphenylethoxy]-diphenylsilane
CID 11028852
2-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropylidene]propane-1,3-diol
CID 102368876
(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methoxypropanal
CID 11131691
[(4R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-8-oxooct-1-en-4-yl] prop-2-enoate
CID 11576022
(3R,4S)-4-bromo-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-fluoropentanal
CID 162159543

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4,4,4-trifluorobutanal?
The IUPAC name of (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4,4,4-trifluorobutanal (CID 91243665) is (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4,4,4-trifluorobutanal.
What is the SMILES notation for (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4,4,4-trifluorobutanal?
The canonical SMILES for (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4,4,4-trifluorobutanal is CC(C)(C)[Si](O[C@@H](CC=O)C(F)(F)F)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4,4,4-trifluorobutanal?
The InChIKey is XBCMOQKCWWKALY-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23F3O2Si/c1-19(2,3)26(16-10-6-4-7-11-16,17-12-8-5-9-13-17)25-18(14-15-24)20(21,22)23/h4-13,15,18H,14H2,1-3H3/t18-/m0/s1.
What are the key properties of (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4,4,4-trifluorobutanal?
(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4,4,4-trifluorobutanal has a molecular weight of 380.48 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4,4,4-trifluorobutanal is sourced from PubChem (CID 91243665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).