2-fluoro-4-[5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-1,2-thiazol-3-yl]benzaldehyde

C19H13F4NO3S — CID 144956625

IUPAC2-fluoro-4-[5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-1,2-thiazol-3-yl]benzaldehyde
SMILESCC(Oc1ccc(OC(F)(F)F)cc1)c1cc(-c2ccc(C=O)c(F)c2)ns1
InChIInChI=1S/C19H13F4NO3S/c1-11(26-14-4-6-15(7-5-14)27-19(21,22)23)18-9-17(24-28-18)12-2-3-13(10-25)16(20)8-12/h2-11H,1H3
InChIKeyWDOIXYSPSXYQIX-UHFFFAOYSA-N
MW411.38 g/mol
LogP5.80
Rot. Bonds6

About 2-fluoro-4-[5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-1,2-thiazol-3-yl]benzaldehyde

2-fluoro-4-[5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-1,2-thiazol-3-yl]benzaldehyde (PubChem CID 144956625) has the molecular formula C19H13F4NO3S and a molecular weight of 411.38 g/mol. Its IUPAC name is 2-fluoro-4-[5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-1,2-thiazol-3-yl]benzaldehyde.

Molecular Properties

Compound Name2-fluoro-4-[5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-1,2-thiazol-3-yl]benzaldehyde
PubChem CID144956625
Molecular FormulaC19H13F4NO3S
Molecular Weight411.38 g/mol
Exact Mass411.06
IUPAC Name2-fluoro-4-[5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-1,2-thiazol-3-yl]benzaldehyde
SMILESCC(Oc1ccc(OC(F)(F)F)cc1)c1cc(-c2ccc(C=O)c(F)c2)ns1
InChIInChI=1S/C19H13F4NO3S/c1-11(26-14-4-6-15(7-5-14)27-19(21,22)23)18-9-17(24-28-18)12-2-3-13(10-25)16(20)8-12/h2-11H,1H3
InChIKeyWDOIXYSPSXYQIX-UHFFFAOYSA-N
XLogP5.80
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.38
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-1,2-thiazol-3-yl]benzaldehyde?
The IUPAC name of 2-fluoro-4-[5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-1,2-thiazol-3-yl]benzaldehyde (CID 144956625) is 2-fluoro-4-[5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-1,2-thiazol-3-yl]benzaldehyde.
What is the SMILES notation for 2-fluoro-4-[5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-1,2-thiazol-3-yl]benzaldehyde?
The canonical SMILES for 2-fluoro-4-[5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-1,2-thiazol-3-yl]benzaldehyde is CC(Oc1ccc(OC(F)(F)F)cc1)c1cc(-c2ccc(C=O)c(F)c2)ns1.
What is the InChIKey of 2-fluoro-4-[5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-1,2-thiazol-3-yl]benzaldehyde?
The InChIKey is WDOIXYSPSXYQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F4NO3S/c1-11(26-14-4-6-15(7-5-14)27-19(21,22)23)18-9-17(24-28-18)12-2-3-13(10-25)16(20)8-12/h2-11H,1H3.
What are the key properties of 2-fluoro-4-[5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-1,2-thiazol-3-yl]benzaldehyde?
2-fluoro-4-[5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-1,2-thiazol-3-yl]benzaldehyde has a molecular weight of 411.38 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-1,2-thiazol-3-yl]benzaldehyde is sourced from PubChem (CID 144956625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).