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

C13H12BrF3N2S — CID 43780326

IUPAC4-bromo-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(trifluoromethyl)aniline
SMILESCc1ncsc1C(C)Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C13H12BrF3N2S/c1-7-12(20-6-18-7)8(2)19-9-3-4-11(14)10(5-9)13(15,16)17/h3-6,8,19H,1-2H3
InChIKeyNCCCGVRWPZOZSH-UHFFFAOYSA-N
MW365.22 g/mol
LogP5.41
Rot. Bonds3

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

4-bromo-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(trifluoromethyl)aniline (PubChem CID 43780326) has the molecular formula C13H12BrF3N2S and a molecular weight of 365.22 g/mol. Its IUPAC name is 4-bromo-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(trifluoromethyl)aniline
PubChem CID43780326
Molecular FormulaC13H12BrF3N2S
Molecular Weight365.22 g/mol
Exact Mass363.99
IUPAC Name4-bromo-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(trifluoromethyl)aniline
SMILESCc1ncsc1C(C)Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C13H12BrF3N2S/c1-7-12(20-6-18-7)8(2)19-9-3-4-11(14)10(5-9)13(15,16)17/h3-6,8,19H,1-2H3
InChIKeyNCCCGVRWPZOZSH-UHFFFAOYSA-N
XLogP5.41
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.22
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(trifluoromethyl)aniline (CID 43780326) is 4-bromo-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(trifluoromethyl)aniline is Cc1ncsc1C(C)Nc1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 4-bromo-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(trifluoromethyl)aniline?
The InChIKey is NCCCGVRWPZOZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF3N2S/c1-7-12(20-6-18-7)8(2)19-9-3-4-11(14)10(5-9)13(15,16)17/h3-6,8,19H,1-2H3.
What are the key properties of 4-bromo-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(trifluoromethyl)aniline?
4-bromo-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(trifluoromethyl)aniline has a molecular weight of 365.22 g/mol, XLogP of 5.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 43780326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).