4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-2-(trifluoromethyl)aniline

C13H13F3N2OS — CID 29043898

IUPAC4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-2-(trifluoromethyl)aniline
SMILESCc1ncsc1CCOc1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C13H13F3N2OS/c1-8-12(20-7-18-8)4-5-19-9-2-3-11(17)10(6-9)13(14,15)16/h2-3,6-7H,4-5,17H2,1H3
InChIKeyHBRUHNCDSQVQEE-UHFFFAOYSA-N
MW302.32 g/mol
LogP3.67
Rot. Bonds4

About 4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-2-(trifluoromethyl)aniline

4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-2-(trifluoromethyl)aniline (PubChem CID 29043898) has the molecular formula C13H13F3N2OS and a molecular weight of 302.32 g/mol. Its IUPAC name is 4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-2-(trifluoromethyl)aniline
PubChem CID29043898
Molecular FormulaC13H13F3N2OS
Molecular Weight302.32 g/mol
Exact Mass302.07
IUPAC Name4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-2-(trifluoromethyl)aniline
SMILESCc1ncsc1CCOc1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C13H13F3N2OS/c1-8-12(20-7-18-8)4-5-19-9-2-3-11(17)10(6-9)13(14,15)16/h2-3,6-7H,4-5,17H2,1H3
InChIKeyHBRUHNCDSQVQEE-UHFFFAOYSA-N
XLogP3.67
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-2-(trifluoromethyl)aniline?
The IUPAC name of 4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-2-(trifluoromethyl)aniline (CID 29043898) is 4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-2-(trifluoromethyl)aniline is Cc1ncsc1CCOc1ccc(N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-2-(trifluoromethyl)aniline?
The InChIKey is HBRUHNCDSQVQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2OS/c1-8-12(20-7-18-8)4-5-19-9-2-3-11(17)10(6-9)13(14,15)16/h2-3,6-7H,4-5,17H2,1H3.
What are the key properties of 4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-2-(trifluoromethyl)aniline?
4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-2-(trifluoromethyl)aniline has a molecular weight of 302.32 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 29043898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).