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

C12H12ClFN2S — CID 63035076

IUPACN-[[2-(3-chloro-2-fluorophenyl)-1,3-thiazol-4-yl]methyl]ethanamine
SMILESCCNCc1csc(-c2cccc(Cl)c2F)n1
InChIInChI=1S/C12H12ClFN2S/c1-2-15-6-8-7-17-12(16-8)9-4-3-5-10(13)11(9)14/h3-5,7,15H,2,6H2,1H3
InChIKeyYRFXUEOXCFNCSL-UHFFFAOYSA-N
MW270.76 g/mol
LogP3.71
Rot. Bonds4

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

N-[[2-(3-chloro-2-fluorophenyl)-1,3-thiazol-4-yl]methyl]ethanamine (PubChem CID 63035076) has the molecular formula C12H12ClFN2S and a molecular weight of 270.76 g/mol. Its IUPAC name is N-[[2-(3-chloro-2-fluorophenyl)-1,3-thiazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-(3-chloro-2-fluorophenyl)-1,3-thiazol-4-yl]methyl]ethanamine
PubChem CID63035076
Molecular FormulaC12H12ClFN2S
Molecular Weight270.76 g/mol
Exact Mass270.04
IUPAC NameN-[[2-(3-chloro-2-fluorophenyl)-1,3-thiazol-4-yl]methyl]ethanamine
SMILESCCNCc1csc(-c2cccc(Cl)c2F)n1
InChIInChI=1S/C12H12ClFN2S/c1-2-15-6-8-7-17-12(16-8)9-4-3-5-10(13)11(9)14/h3-5,7,15H,2,6H2,1H3
InChIKeyYRFXUEOXCFNCSL-UHFFFAOYSA-N
XLogP3.71
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-chloro-2-fluorophenyl)-1,3-thiazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[2-(3-chloro-2-fluorophenyl)-1,3-thiazol-4-yl]methyl]ethanamine (CID 63035076) is N-[[2-(3-chloro-2-fluorophenyl)-1,3-thiazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[2-(3-chloro-2-fluorophenyl)-1,3-thiazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[2-(3-chloro-2-fluorophenyl)-1,3-thiazol-4-yl]methyl]ethanamine is CCNCc1csc(-c2cccc(Cl)c2F)n1.
What is the InChIKey of N-[[2-(3-chloro-2-fluorophenyl)-1,3-thiazol-4-yl]methyl]ethanamine?
The InChIKey is YRFXUEOXCFNCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2S/c1-2-15-6-8-7-17-12(16-8)9-4-3-5-10(13)11(9)14/h3-5,7,15H,2,6H2,1H3.
What are the key properties of N-[[2-(3-chloro-2-fluorophenyl)-1,3-thiazol-4-yl]methyl]ethanamine?
N-[[2-(3-chloro-2-fluorophenyl)-1,3-thiazol-4-yl]methyl]ethanamine has a molecular weight of 270.76 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-chloro-2-fluorophenyl)-1,3-thiazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 63035076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).