2-[2-[4-bromo-2-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethanamine

C13H12BrF3N2S — CID 79153928

IUPAC2-[2-[4-bromo-2-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethanamine
SMILESCc1nc(-c2ccc(Br)cc2C(F)(F)F)sc1CCN
InChIInChI=1S/C13H12BrF3N2S/c1-7-11(4-5-18)20-12(19-7)9-3-2-8(14)6-10(9)13(15,16)17/h2-3,6H,4-5,18H2,1H3
InChIKeyOTDADUYKFKFBTO-UHFFFAOYSA-N
MW365.22 g/mol
LogP4.40
Rot. Bonds3

About 2-[2-[4-bromo-2-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethanamine

2-[2-[4-bromo-2-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethanamine (PubChem CID 79153928) has the molecular formula C13H12BrF3N2S and a molecular weight of 365.22 g/mol. Its IUPAC name is 2-[2-[4-bromo-2-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethanamine.

Molecular Properties

Compound Name2-[2-[4-bromo-2-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethanamine
PubChem CID79153928
Molecular FormulaC13H12BrF3N2S
Molecular Weight365.22 g/mol
Exact Mass363.99
IUPAC Name2-[2-[4-bromo-2-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethanamine
SMILESCc1nc(-c2ccc(Br)cc2C(F)(F)F)sc1CCN
InChIInChI=1S/C13H12BrF3N2S/c1-7-11(4-5-18)20-12(19-7)9-3-2-8(14)6-10(9)13(15,16)17/h2-3,6H,4-5,18H2,1H3
InChIKeyOTDADUYKFKFBTO-UHFFFAOYSA-N
XLogP4.40
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 54.40
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]-4-methyl-1,3-thiazol-5-yl]ethanamine?
The IUPAC name of 2-[2-[4-bromo-2-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethanamine (CID 79153928) is 2-[2-[4-bromo-2-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethanamine.
What is the SMILES notation for 2-[2-[4-bromo-2-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethanamine?
The canonical SMILES for 2-[2-[4-bromo-2-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethanamine is Cc1nc(-c2ccc(Br)cc2C(F)(F)F)sc1CCN.
What is the InChIKey of 2-[2-[4-bromo-2-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethanamine?
The InChIKey is OTDADUYKFKFBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF3N2S/c1-7-11(4-5-18)20-12(19-7)9-3-2-8(14)6-10(9)13(15,16)17/h2-3,6H,4-5,18H2,1H3.
What are the key properties of 2-[2-[4-bromo-2-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethanamine?
2-[2-[4-bromo-2-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethanamine has a molecular weight of 365.22 g/mol, XLogP of 4.40, 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]-4-methyl-1,3-thiazol-5-yl]ethanamine is sourced from PubChem (CID 79153928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).