3-fluoro-2-[tri(propan-2-yl)silyloxymethyl]benzaldehyde

C17H27FO2Si — CID 140876996

IUPAC3-fluoro-2-[tri(propan-2-yl)silyloxymethyl]benzaldehyde
SMILESCC(C)[Si](OCc1c(F)cccc1C=O)(C(C)C)C(C)C
InChIInChI=1S/C17H27FO2Si/c1-12(2)21(13(3)4,14(5)6)20-11-16-15(10-19)8-7-9-17(16)18/h7-10,12-14H,11H2,1-6H3
InChIKeyGUNVDBGGWQWZND-UHFFFAOYSA-N
MW310.48 g/mol
LogP5.33
Rot. Bonds7

About 3-fluoro-2-[tri(propan-2-yl)silyloxymethyl]benzaldehyde

3-fluoro-2-[tri(propan-2-yl)silyloxymethyl]benzaldehyde (PubChem CID 140876996) has the molecular formula C17H27FO2Si and a molecular weight of 310.48 g/mol. Its IUPAC name is 3-fluoro-2-[tri(propan-2-yl)silyloxymethyl]benzaldehyde.

Molecular Properties

Compound Name3-fluoro-2-[tri(propan-2-yl)silyloxymethyl]benzaldehyde
PubChem CID140876996
Molecular FormulaC17H27FO2Si
Molecular Weight310.48 g/mol
Exact Mass310.18
IUPAC Name3-fluoro-2-[tri(propan-2-yl)silyloxymethyl]benzaldehyde
SMILESCC(C)[Si](OCc1c(F)cccc1C=O)(C(C)C)C(C)C
InChIInChI=1S/C17H27FO2Si/c1-12(2)21(13(3)4,14(5)6)20-11-16-15(10-19)8-7-9-17(16)18/h7-10,12-14H,11H2,1-6H3
InChIKeyGUNVDBGGWQWZND-UHFFFAOYSA-N
XLogP5.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.48
LogP ≤ 55.33
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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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[tri(propan-2-yl)silyloxymethyl]benzaldehyde?
The IUPAC name of 3-fluoro-2-[tri(propan-2-yl)silyloxymethyl]benzaldehyde (CID 140876996) is 3-fluoro-2-[tri(propan-2-yl)silyloxymethyl]benzaldehyde.
What is the SMILES notation for 3-fluoro-2-[tri(propan-2-yl)silyloxymethyl]benzaldehyde?
The canonical SMILES for 3-fluoro-2-[tri(propan-2-yl)silyloxymethyl]benzaldehyde is CC(C)[Si](OCc1c(F)cccc1C=O)(C(C)C)C(C)C.
What is the InChIKey of 3-fluoro-2-[tri(propan-2-yl)silyloxymethyl]benzaldehyde?
The InChIKey is GUNVDBGGWQWZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FO2Si/c1-12(2)21(13(3)4,14(5)6)20-11-16-15(10-19)8-7-9-17(16)18/h7-10,12-14H,11H2,1-6H3.
What are the key properties of 3-fluoro-2-[tri(propan-2-yl)silyloxymethyl]benzaldehyde?
3-fluoro-2-[tri(propan-2-yl)silyloxymethyl]benzaldehyde has a molecular weight of 310.48 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[tri(propan-2-yl)silyloxymethyl]benzaldehyde is sourced from PubChem (CID 140876996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).