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

C12H12BrFN2S — CID 66424484

IUPACN-[[2-(3-bromo-5-fluorophenyl)-1,3-thiazol-5-yl]methyl]ethanamine
SMILESCCNCc1cnc(-c2cc(F)cc(Br)c2)s1
InChIInChI=1S/C12H12BrFN2S/c1-2-15-6-11-7-16-12(17-11)8-3-9(13)5-10(14)4-8/h3-5,7,15H,2,6H2,1H3
InChIKeyARQJQYYZXDAPRJ-UHFFFAOYSA-N
MW315.21 g/mol
LogP3.82
Rot. Bonds4

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

N-[[2-(3-bromo-5-fluorophenyl)-1,3-thiazol-5-yl]methyl]ethanamine (PubChem CID 66424484) has the molecular formula C12H12BrFN2S and a molecular weight of 315.21 g/mol. Its IUPAC name is N-[[2-(3-bromo-5-fluorophenyl)-1,3-thiazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-(3-bromo-5-fluorophenyl)-1,3-thiazol-5-yl]methyl]ethanamine
PubChem CID66424484
Molecular FormulaC12H12BrFN2S
Molecular Weight315.21 g/mol
Exact Mass313.99
IUPAC NameN-[[2-(3-bromo-5-fluorophenyl)-1,3-thiazol-5-yl]methyl]ethanamine
SMILESCCNCc1cnc(-c2cc(F)cc(Br)c2)s1
InChIInChI=1S/C12H12BrFN2S/c1-2-15-6-11-7-16-12(17-11)8-3-9(13)5-10(14)4-8/h3-5,7,15H,2,6H2,1H3
InChIKeyARQJQYYZXDAPRJ-UHFFFAOYSA-N
XLogP3.82
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-bromo-5-fluorophenyl)-1,3-thiazol-5-yl]methyl]ethanamine?
The IUPAC name of N-[[2-(3-bromo-5-fluorophenyl)-1,3-thiazol-5-yl]methyl]ethanamine (CID 66424484) is N-[[2-(3-bromo-5-fluorophenyl)-1,3-thiazol-5-yl]methyl]ethanamine.
What is the SMILES notation for N-[[2-(3-bromo-5-fluorophenyl)-1,3-thiazol-5-yl]methyl]ethanamine?
The canonical SMILES for N-[[2-(3-bromo-5-fluorophenyl)-1,3-thiazol-5-yl]methyl]ethanamine is CCNCc1cnc(-c2cc(F)cc(Br)c2)s1.
What is the InChIKey of N-[[2-(3-bromo-5-fluorophenyl)-1,3-thiazol-5-yl]methyl]ethanamine?
The InChIKey is ARQJQYYZXDAPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2S/c1-2-15-6-11-7-16-12(17-11)8-3-9(13)5-10(14)4-8/h3-5,7,15H,2,6H2,1H3.
What are the key properties of N-[[2-(3-bromo-5-fluorophenyl)-1,3-thiazol-5-yl]methyl]ethanamine?
N-[[2-(3-bromo-5-fluorophenyl)-1,3-thiazol-5-yl]methyl]ethanamine has a molecular weight of 315.21 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-bromo-5-fluorophenyl)-1,3-thiazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 66424484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).