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

C18H12F3NOS — CID 88975471

IUPAC4-[[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzaldehyde
SMILESO=Cc1ccc(Cc2nc(-c3ccccc3C(F)(F)F)cs2)cc1
InChIInChI=1S/C18H12F3NOS/c19-18(20,21)15-4-2-1-3-14(15)16-11-24-17(22-16)9-12-5-7-13(10-23)8-6-12/h1-8,10-11H,9H2
InChIKeyIDPUFBQEKBIMCF-UHFFFAOYSA-N
MW347.36 g/mol
LogP5.23
Rot. Bonds4

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

4-[[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzaldehyde (PubChem CID 88975471) has the molecular formula C18H12F3NOS and a molecular weight of 347.36 g/mol. Its IUPAC name is 4-[[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzaldehyde.

Molecular Properties

Compound Name4-[[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzaldehyde
PubChem CID88975471
Molecular FormulaC18H12F3NOS
Molecular Weight347.36 g/mol
Exact Mass347.06
IUPAC Name4-[[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzaldehyde
SMILESO=Cc1ccc(Cc2nc(-c3ccccc3C(F)(F)F)cs2)cc1
InChIInChI=1S/C18H12F3NOS/c19-18(20,21)15-4-2-1-3-14(15)16-11-24-17(22-16)9-12-5-7-13(10-23)8-6-12/h1-8,10-11H,9H2
InChIKeyIDPUFBQEKBIMCF-UHFFFAOYSA-N
XLogP5.23
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.36
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzaldehyde?
The IUPAC name of 4-[[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzaldehyde (CID 88975471) is 4-[[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzaldehyde.
What is the SMILES notation for 4-[[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzaldehyde?
The canonical SMILES for 4-[[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzaldehyde is O=Cc1ccc(Cc2nc(-c3ccccc3C(F)(F)F)cs2)cc1.
What is the InChIKey of 4-[[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzaldehyde?
The InChIKey is IDPUFBQEKBIMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3NOS/c19-18(20,21)15-4-2-1-3-14(15)16-11-24-17(22-16)9-12-5-7-13(10-23)8-6-12/h1-8,10-11H,9H2.
What are the key properties of 4-[[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzaldehyde?
4-[[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzaldehyde has a molecular weight of 347.36 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzaldehyde is sourced from PubChem (CID 88975471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).