4-(1,3-thiazol-4-ylmethoxy)-3-(trifluoromethyl)benzaldehyde

C12H8F3NO2S — CID 63320130

IUPAC4-(1,3-thiazol-4-ylmethoxy)-3-(trifluoromethyl)benzaldehyde
SMILESO=Cc1ccc(OCc2cscn2)c(C(F)(F)F)c1
InChIInChI=1S/C12H8F3NO2S/c13-12(14,15)10-3-8(4-17)1-2-11(10)18-5-9-6-19-7-16-9/h1-4,6-7H,5H2
InChIKeyRBQRVDZEWMYKDZ-UHFFFAOYSA-N
MW287.26 g/mol
LogP3.55
Rot. Bonds4

About 4-(1,3-thiazol-4-ylmethoxy)-3-(trifluoromethyl)benzaldehyde

4-(1,3-thiazol-4-ylmethoxy)-3-(trifluoromethyl)benzaldehyde (PubChem CID 63320130) has the molecular formula C12H8F3NO2S and a molecular weight of 287.26 g/mol. Its IUPAC name is 4-(1,3-thiazol-4-ylmethoxy)-3-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name4-(1,3-thiazol-4-ylmethoxy)-3-(trifluoromethyl)benzaldehyde
PubChem CID63320130
Molecular FormulaC12H8F3NO2S
Molecular Weight287.26 g/mol
Exact Mass287.02
IUPAC Name4-(1,3-thiazol-4-ylmethoxy)-3-(trifluoromethyl)benzaldehyde
SMILESO=Cc1ccc(OCc2cscn2)c(C(F)(F)F)c1
InChIInChI=1S/C12H8F3NO2S/c13-12(14,15)10-3-8(4-17)1-2-11(10)18-5-9-6-19-7-16-9/h1-4,6-7H,5H2
InChIKeyRBQRVDZEWMYKDZ-UHFFFAOYSA-N
XLogP3.55
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.26
LogP ≤ 53.55
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-(1,3-thiazol-4-ylmethoxy)-3-(trifluoromethyl)benzaldehyde?
The IUPAC name of 4-(1,3-thiazol-4-ylmethoxy)-3-(trifluoromethyl)benzaldehyde (CID 63320130) is 4-(1,3-thiazol-4-ylmethoxy)-3-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 4-(1,3-thiazol-4-ylmethoxy)-3-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 4-(1,3-thiazol-4-ylmethoxy)-3-(trifluoromethyl)benzaldehyde is O=Cc1ccc(OCc2cscn2)c(C(F)(F)F)c1.
What is the InChIKey of 4-(1,3-thiazol-4-ylmethoxy)-3-(trifluoromethyl)benzaldehyde?
The InChIKey is RBQRVDZEWMYKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO2S/c13-12(14,15)10-3-8(4-17)1-2-11(10)18-5-9-6-19-7-16-9/h1-4,6-7H,5H2.
What are the key properties of 4-(1,3-thiazol-4-ylmethoxy)-3-(trifluoromethyl)benzaldehyde?
4-(1,3-thiazol-4-ylmethoxy)-3-(trifluoromethyl)benzaldehyde has a molecular weight of 287.26 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-thiazol-4-ylmethoxy)-3-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 63320130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).