4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]benzaldehyde

C18H12F3NO2S — CID 11793052

IUPAC4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]benzaldehyde
SMILESO=Cc1ccc(OCc2csc(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C18H12F3NO2S/c19-18(20,21)14-5-3-13(4-6-14)17-22-15(11-25-17)10-24-16-7-1-12(9-23)2-8-16/h1-9,11H,10H2
InChIKeyQFFXKNWNMVMVLW-UHFFFAOYSA-N
MW363.36 g/mol
LogP5.22
Rot. Bonds5

About 4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]benzaldehyde

4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]benzaldehyde (PubChem CID 11793052) has the molecular formula C18H12F3NO2S and a molecular weight of 363.36 g/mol. Its IUPAC name is 4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]benzaldehyde.

Molecular Properties

Compound Name4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]benzaldehyde
PubChem CID11793052
Molecular FormulaC18H12F3NO2S
Molecular Weight363.36 g/mol
Exact Mass363.05
IUPAC Name4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]benzaldehyde
SMILESO=Cc1ccc(OCc2csc(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C18H12F3NO2S/c19-18(20,21)14-5-3-13(4-6-14)17-22-15(11-25-17)10-24-16-7-1-12(9-23)2-8-16/h1-9,11H,10H2
InChIKeyQFFXKNWNMVMVLW-UHFFFAOYSA-N
XLogP5.22
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.36
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]benzaldehyde?
The IUPAC name of 4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]benzaldehyde (CID 11793052) is 4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]benzaldehyde.
What is the SMILES notation for 4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]benzaldehyde?
The canonical SMILES for 4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]benzaldehyde is O=Cc1ccc(OCc2csc(-c3ccc(C(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]benzaldehyde?
The InChIKey is QFFXKNWNMVMVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3NO2S/c19-18(20,21)14-5-3-13(4-6-14)17-22-15(11-25-17)10-24-16-7-1-12(9-23)2-8-16/h1-9,11H,10H2.
What are the key properties of 4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]benzaldehyde?
4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]benzaldehyde has a molecular weight of 363.36 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]benzaldehyde is sourced from PubChem (CID 11793052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).