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

C13H14ClFN2S — CID 63242017

IUPAC1-(3-chloro-4-fluorophenyl)-N-[2-(1,3-thiazol-2-yl)ethyl]ethanamine
SMILESCC(NCCc1nccs1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H14ClFN2S/c1-9(10-2-3-12(15)11(14)8-10)16-5-4-13-17-6-7-18-13/h2-3,6-9,16H,4-5H2,1H3
InChIKeyIRVAOMKUHDDECJ-UHFFFAOYSA-N
MW284.79 g/mol
LogP3.83
Rot. Bonds5

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

1-(3-chloro-4-fluorophenyl)-N-[2-(1,3-thiazol-2-yl)ethyl]ethanamine (PubChem CID 63242017) has the molecular formula C13H14ClFN2S and a molecular weight of 284.79 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-N-[2-(1,3-thiazol-2-yl)ethyl]ethanamine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-N-[2-(1,3-thiazol-2-yl)ethyl]ethanamine
PubChem CID63242017
Molecular FormulaC13H14ClFN2S
Molecular Weight284.79 g/mol
Exact Mass284.06
IUPAC Name1-(3-chloro-4-fluorophenyl)-N-[2-(1,3-thiazol-2-yl)ethyl]ethanamine
SMILESCC(NCCc1nccs1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H14ClFN2S/c1-9(10-2-3-12(15)11(14)8-10)16-5-4-13-17-6-7-18-13/h2-3,6-9,16H,4-5H2,1H3
InChIKeyIRVAOMKUHDDECJ-UHFFFAOYSA-N
XLogP3.83
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-propan-2-ylphenyl)-N-[2-(1,3-thiazol-2-yl)ethyl]ethanamine
CID 63242464
1-(4-methylsulfanylphenyl)-N-[2-(1,3-thiazol-2-yl)ethyl]ethanamine
CID 63241921
(1S)-1-(4-chlorophenyl)-N-(1,3-thiazol-2-ylmethyl)ethanamine
CID 81353359
1-(3-chloro-4-fluorophenyl)-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]ethanamine
CID 106394868
1-(3-chloro-4-fluorophenyl)-N-(2-ethoxyethyl)ethanamine
CID 43590710
1-(4-propan-2-yloxyphenyl)-N-[2-(1,3-thiazol-2-yl)ethyl]ethanamine
CID 63242424
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]ethanamine
CID 63242335
3-[1-(3-chloro-4-fluorophenyl)ethylamino]propanenitrile
CID 43207707
methyl 3-[1-(3-chloro-4-fluorophenyl)ethylamino]propanoate
CID 43139693
1-[1-(3-chloro-4-fluorophenyl)ethylamino]pentan-3-ol
CID 113262788
N-[(3-chloro-4-fluorophenyl)-(1,3-thiazol-2-yl)methyl]propan-2-amine
CID 81154689
1-(3,4-difluorophenyl)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]ethanamine
CID 63238824

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-[2-(1,3-thiazol-2-yl)ethyl]ethanamine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-[2-(1,3-thiazol-2-yl)ethyl]ethanamine (CID 63242017) is 1-(3-chloro-4-fluorophenyl)-N-[2-(1,3-thiazol-2-yl)ethyl]ethanamine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-N-[2-(1,3-thiazol-2-yl)ethyl]ethanamine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-N-[2-(1,3-thiazol-2-yl)ethyl]ethanamine is CC(NCCc1nccs1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-N-[2-(1,3-thiazol-2-yl)ethyl]ethanamine?
The InChIKey is IRVAOMKUHDDECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2S/c1-9(10-2-3-12(15)11(14)8-10)16-5-4-13-17-6-7-18-13/h2-3,6-9,16H,4-5H2,1H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-N-[2-(1,3-thiazol-2-yl)ethyl]ethanamine?
1-(3-chloro-4-fluorophenyl)-N-[2-(1,3-thiazol-2-yl)ethyl]ethanamine has a molecular weight of 284.79 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-N-[2-(1,3-thiazol-2-yl)ethyl]ethanamine is sourced from PubChem (CID 63242017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).