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

C13H14BrFN2S — CID 82800759

IUPACN-[[2-(3-bromo-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine
SMILESCCNCc1sc(-c2ccc(F)c(Br)c2)nc1C
InChIInChI=1S/C13H14BrFN2S/c1-3-16-7-12-8(2)17-13(18-12)9-4-5-11(15)10(14)6-9/h4-6,16H,3,7H2,1-2H3
InChIKeyQEWCJWYOOBHADL-UHFFFAOYSA-N
MW329.24 g/mol
LogP4.13
Rot. Bonds4

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

N-[[2-(3-bromo-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine (PubChem CID 82800759) has the molecular formula C13H14BrFN2S and a molecular weight of 329.24 g/mol. Its IUPAC name is N-[[2-(3-bromo-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-(3-bromo-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine
PubChem CID82800759
Molecular FormulaC13H14BrFN2S
Molecular Weight329.24 g/mol
Exact Mass328.00
IUPAC NameN-[[2-(3-bromo-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine
SMILESCCNCc1sc(-c2ccc(F)c(Br)c2)nc1C
InChIInChI=1S/C13H14BrFN2S/c1-3-16-7-12-8(2)17-13(18-12)9-4-5-11(15)10(14)6-9/h4-6,16H,3,7H2,1-2H3
InChIKeyQEWCJWYOOBHADL-UHFFFAOYSA-N
XLogP4.13
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 54.13
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-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine?
The IUPAC name of N-[[2-(3-bromo-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine (CID 82800759) is N-[[2-(3-bromo-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine.
What is the SMILES notation for N-[[2-(3-bromo-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine?
The canonical SMILES for N-[[2-(3-bromo-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine is CCNCc1sc(-c2ccc(F)c(Br)c2)nc1C.
What is the InChIKey of N-[[2-(3-bromo-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine?
The InChIKey is QEWCJWYOOBHADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2S/c1-3-16-7-12-8(2)17-13(18-12)9-4-5-11(15)10(14)6-9/h4-6,16H,3,7H2,1-2H3.
What are the key properties of N-[[2-(3-bromo-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine?
N-[[2-(3-bromo-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine has a molecular weight of 329.24 g/mol, XLogP of 4.13, 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-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 82800759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).