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

C13H12BrF3N2S — CID 65489240

IUPAC3-bromo-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(trifluoromethyl)aniline
SMILESCc1ncsc1CCNc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C13H12BrF3N2S/c1-8-12(20-7-19-8)2-3-18-11-5-9(13(15,16)17)4-10(14)6-11/h4-7,18H,2-3H2,1H3
InChIKeyPNEBPJNIJDHIBL-UHFFFAOYSA-N
MW365.22 g/mol
LogP4.89
Rot. Bonds4

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

3-bromo-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(trifluoromethyl)aniline (PubChem CID 65489240) has the molecular formula C13H12BrF3N2S and a molecular weight of 365.22 g/mol. Its IUPAC name is 3-bromo-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-bromo-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(trifluoromethyl)aniline
PubChem CID65489240
Molecular FormulaC13H12BrF3N2S
Molecular Weight365.22 g/mol
Exact Mass363.99
IUPAC Name3-bromo-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(trifluoromethyl)aniline
SMILESCc1ncsc1CCNc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C13H12BrF3N2S/c1-8-12(20-7-19-8)2-3-18-11-5-9(13(15,16)17)4-10(14)6-11/h4-7,18H,2-3H2,1H3
InChIKeyPNEBPJNIJDHIBL-UHFFFAOYSA-N
XLogP4.89
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(trifluoromethyl)aniline?
The IUPAC name of 3-bromo-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(trifluoromethyl)aniline (CID 65489240) is 3-bromo-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-bromo-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-bromo-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(trifluoromethyl)aniline is Cc1ncsc1CCNc1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of 3-bromo-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(trifluoromethyl)aniline?
The InChIKey is PNEBPJNIJDHIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF3N2S/c1-8-12(20-7-19-8)2-3-18-11-5-9(13(15,16)17)4-10(14)6-11/h4-7,18H,2-3H2,1H3.
What are the key properties of 3-bromo-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(trifluoromethyl)aniline?
3-bromo-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(trifluoromethyl)aniline has a molecular weight of 365.22 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 65489240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).