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

C12H12BrFN2S — CID 82801601

IUPAC2-[2-(3-bromo-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethanamine
SMILESCc1nc(-c2ccc(F)c(Br)c2)sc1CCN
InChIInChI=1S/C12H12BrFN2S/c1-7-11(4-5-15)17-12(16-7)8-2-3-10(14)9(13)6-8/h2-3,6H,4-5,15H2,1H3
InChIKeyLKMZWLKLDXNSED-UHFFFAOYSA-N
MW315.21 g/mol
LogP3.52
Rot. Bonds3

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

2-[2-(3-bromo-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethanamine (PubChem CID 82801601) has the molecular formula C12H12BrFN2S and a molecular weight of 315.21 g/mol. Its IUPAC name is 2-[2-(3-bromo-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethanamine.

Molecular Properties

Compound Name2-[2-(3-bromo-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethanamine
PubChem CID82801601
Molecular FormulaC12H12BrFN2S
Molecular Weight315.21 g/mol
Exact Mass313.99
IUPAC Name2-[2-(3-bromo-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethanamine
SMILESCc1nc(-c2ccc(F)c(Br)c2)sc1CCN
InChIInChI=1S/C12H12BrFN2S/c1-7-11(4-5-15)17-12(16-7)8-2-3-10(14)9(13)6-8/h2-3,6H,4-5,15H2,1H3
InChIKeyLKMZWLKLDXNSED-UHFFFAOYSA-N
XLogP3.52
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromo-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethanamine?
The IUPAC name of 2-[2-(3-bromo-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethanamine (CID 82801601) is 2-[2-(3-bromo-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethanamine.
What is the SMILES notation for 2-[2-(3-bromo-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethanamine?
The canonical SMILES for 2-[2-(3-bromo-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethanamine is Cc1nc(-c2ccc(F)c(Br)c2)sc1CCN.
What is the InChIKey of 2-[2-(3-bromo-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethanamine?
The InChIKey is LKMZWLKLDXNSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2S/c1-7-11(4-5-15)17-12(16-7)8-2-3-10(14)9(13)6-8/h2-3,6H,4-5,15H2,1H3.
What are the key properties of 2-[2-(3-bromo-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethanamine?
2-[2-(3-bromo-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethanamine has a molecular weight of 315.21 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromo-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethanamine is sourced from PubChem (CID 82801601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).