2-[2-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethanamine

C12H10BrF3N2S — CID 62929662

IUPAC2-[2-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethanamine
SMILESNCCc1csc(-c2ccc(Br)cc2C(F)(F)F)n1
InChIInChI=1S/C12H10BrF3N2S/c13-7-1-2-9(10(5-7)12(14,15)16)11-18-8(3-4-17)6-19-11/h1-2,5-6H,3-4,17H2
InChIKeySXQXIDFICURHEP-UHFFFAOYSA-N
MW351.19 g/mol
LogP4.09
Rot. Bonds3

About 2-[2-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethanamine

2-[2-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethanamine (PubChem CID 62929662) has the molecular formula C12H10BrF3N2S and a molecular weight of 351.19 g/mol. Its IUPAC name is 2-[2-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[2-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethanamine
PubChem CID62929662
Molecular FormulaC12H10BrF3N2S
Molecular Weight351.19 g/mol
Exact Mass349.97
IUPAC Name2-[2-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethanamine
SMILESNCCc1csc(-c2ccc(Br)cc2C(F)(F)F)n1
InChIInChI=1S/C12H10BrF3N2S/c13-7-1-2-9(10(5-7)12(14,15)16)11-18-8(3-4-17)6-19-11/h1-2,5-6H,3-4,17H2
InChIKeySXQXIDFICURHEP-UHFFFAOYSA-N
XLogP4.09
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.19
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethanamine?
The IUPAC name of 2-[2-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethanamine (CID 62929662) is 2-[2-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethanamine.
What is the SMILES notation for 2-[2-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethanamine?
The canonical SMILES for 2-[2-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethanamine is NCCc1csc(-c2ccc(Br)cc2C(F)(F)F)n1.
What is the InChIKey of 2-[2-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethanamine?
The InChIKey is SXQXIDFICURHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF3N2S/c13-7-1-2-9(10(5-7)12(14,15)16)11-18-8(3-4-17)6-19-11/h1-2,5-6H,3-4,17H2.
What are the key properties of 2-[2-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethanamine?
2-[2-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethanamine has a molecular weight of 351.19 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethanamine is sourced from PubChem (CID 62929662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).