4-bromo-2-[4-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carbaldehyde

C11H5BrF3NO2S — CID 163208034

IUPAC4-bromo-2-[4-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1sc(Oc2ccc(C(F)(F)F)cc2)nc1Br
InChIInChI=1S/C11H5BrF3NO2S/c12-9-8(5-17)19-10(16-9)18-7-3-1-6(2-4-7)11(13,14)15/h1-5H
InChIKeyRXGXWXMGJAUKLN-UHFFFAOYSA-N
MW352.13 g/mol
LogP4.53
Rot. Bonds3

About 4-bromo-2-[4-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carbaldehyde

4-bromo-2-[4-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carbaldehyde (PubChem CID 163208034) has the molecular formula C11H5BrF3NO2S and a molecular weight of 352.13 g/mol. Its IUPAC name is 4-bromo-2-[4-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-bromo-2-[4-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carbaldehyde
PubChem CID163208034
Molecular FormulaC11H5BrF3NO2S
Molecular Weight352.13 g/mol
Exact Mass350.92
IUPAC Name4-bromo-2-[4-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1sc(Oc2ccc(C(F)(F)F)cc2)nc1Br
InChIInChI=1S/C11H5BrF3NO2S/c12-9-8(5-17)19-10(16-9)18-7-3-1-6(2-4-7)11(13,14)15/h1-5H
InChIKeyRXGXWXMGJAUKLN-UHFFFAOYSA-N
XLogP4.53
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.13
LogP ≤ 54.53
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-bromo-2-[4-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-bromo-2-[4-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carbaldehyde (CID 163208034) is 4-bromo-2-[4-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-bromo-2-[4-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-bromo-2-[4-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carbaldehyde is O=Cc1sc(Oc2ccc(C(F)(F)F)cc2)nc1Br.
What is the InChIKey of 4-bromo-2-[4-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carbaldehyde?
The InChIKey is RXGXWXMGJAUKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrF3NO2S/c12-9-8(5-17)19-10(16-9)18-7-3-1-6(2-4-7)11(13,14)15/h1-5H.
What are the key properties of 4-bromo-2-[4-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carbaldehyde?
4-bromo-2-[4-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carbaldehyde has a molecular weight of 352.13 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[4-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 163208034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).