5-bromo-N-(1,3-thiazol-4-ylmethyl)-2-(2,2,2-trifluoroethyl)aniline

C12H10BrF3N2S — CID 155439063

IUPAC5-bromo-N-(1,3-thiazol-4-ylmethyl)-2-(2,2,2-trifluoroethyl)aniline
SMILESFC(F)(F)Cc1ccc(Br)cc1NCc1cscn1
InChIInChI=1S/C12H10BrF3N2S/c13-9-2-1-8(4-12(14,15)16)11(3-9)17-5-10-6-19-7-18-10/h1-3,6-7,17H,4-5H2
InChIKeyMITPWEZUTXTPRN-UHFFFAOYSA-N
MW351.19 g/mol
LogP4.62
Rot. Bonds4

About 5-bromo-N-(1,3-thiazol-4-ylmethyl)-2-(2,2,2-trifluoroethyl)aniline

5-bromo-N-(1,3-thiazol-4-ylmethyl)-2-(2,2,2-trifluoroethyl)aniline (PubChem CID 155439063) has the molecular formula C12H10BrF3N2S and a molecular weight of 351.19 g/mol. Its IUPAC name is 5-bromo-N-(1,3-thiazol-4-ylmethyl)-2-(2,2,2-trifluoroethyl)aniline.

Molecular Properties

Compound Name5-bromo-N-(1,3-thiazol-4-ylmethyl)-2-(2,2,2-trifluoroethyl)aniline
PubChem CID155439063
Molecular FormulaC12H10BrF3N2S
Molecular Weight351.19 g/mol
Exact Mass349.97
IUPAC Name5-bromo-N-(1,3-thiazol-4-ylmethyl)-2-(2,2,2-trifluoroethyl)aniline
SMILESFC(F)(F)Cc1ccc(Br)cc1NCc1cscn1
InChIInChI=1S/C12H10BrF3N2S/c13-9-2-1-8(4-12(14,15)16)11(3-9)17-5-10-6-19-7-18-10/h1-3,6-7,17H,4-5H2
InChIKeyMITPWEZUTXTPRN-UHFFFAOYSA-N
XLogP4.62
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.19
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(1,3-thiazol-4-ylmethyl)-2-(2,2,2-trifluoroethyl)aniline?
The IUPAC name of 5-bromo-N-(1,3-thiazol-4-ylmethyl)-2-(2,2,2-trifluoroethyl)aniline (CID 155439063) is 5-bromo-N-(1,3-thiazol-4-ylmethyl)-2-(2,2,2-trifluoroethyl)aniline.
What is the SMILES notation for 5-bromo-N-(1,3-thiazol-4-ylmethyl)-2-(2,2,2-trifluoroethyl)aniline?
The canonical SMILES for 5-bromo-N-(1,3-thiazol-4-ylmethyl)-2-(2,2,2-trifluoroethyl)aniline is FC(F)(F)Cc1ccc(Br)cc1NCc1cscn1.
What is the InChIKey of 5-bromo-N-(1,3-thiazol-4-ylmethyl)-2-(2,2,2-trifluoroethyl)aniline?
The InChIKey is MITPWEZUTXTPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF3N2S/c13-9-2-1-8(4-12(14,15)16)11(3-9)17-5-10-6-19-7-18-10/h1-3,6-7,17H,4-5H2.
What are the key properties of 5-bromo-N-(1,3-thiazol-4-ylmethyl)-2-(2,2,2-trifluoroethyl)aniline?
5-bromo-N-(1,3-thiazol-4-ylmethyl)-2-(2,2,2-trifluoroethyl)aniline has a molecular weight of 351.19 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(1,3-thiazol-4-ylmethyl)-2-(2,2,2-trifluoroethyl)aniline is sourced from PubChem (CID 155439063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).