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

C12H12ClFN2S — CID 81145010

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
SMILESFc1ccc(CNCCc2cscn2)cc1Cl
InChIInChI=1S/C12H12ClFN2S/c13-11-5-9(1-2-12(11)14)6-15-4-3-10-7-17-8-16-10/h1-2,5,7-8,15H,3-4,6H2
InChIKeyURBPIBHPEBMLJK-UHFFFAOYSA-N
MW270.76 g/mol
LogP3.27
Rot. Bonds5

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

N-[(3-chloro-4-fluorophenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine (PubChem CID 81145010) has the molecular formula C12H12ClFN2S and a molecular weight of 270.76 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
PubChem CID81145010
Molecular FormulaC12H12ClFN2S
Molecular Weight270.76 g/mol
Exact Mass270.04
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
SMILESFc1ccc(CNCCc2cscn2)cc1Cl
InChIInChI=1S/C12H12ClFN2S/c13-11-5-9(1-2-12(11)14)6-15-4-3-10-7-17-8-16-10/h1-2,5,7-8,15H,3-4,6H2
InChIKeyURBPIBHPEBMLJK-UHFFFAOYSA-N
XLogP3.27
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(6-chloro-3-pyridinyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
CID 115683711
N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 81143847
2-methyl-4-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]aniline
CID 63824138
N-[(2-bromo-4-chlorophenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
CID 81498822
N-[(4-bromo-3-methylphenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
CID 66473626
N-[[3-(difluoromethyl)phenyl]methyl]-2-(1,3-thiazol-4-yl)ethanamine
CID 115526517
1-(4-fluoro-3-methylphenyl)-N-(1,3-thiazol-4-ylmethyl)methanamine
CID 60721482
2-(1,3-thiazol-4-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
CID 63830413
N-[(3-chloro-4-fluorophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
CID 81146312
5-chloro-2-fluoro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 60696679
N-[(5-chlorofuran-2-yl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
CID 63831322
N-[(3-chloro-4-fluorophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 113442257

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine (CID 81145010) is N-[(3-chloro-4-fluorophenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine is Fc1ccc(CNCCc2cscn2)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine?
The InChIKey is URBPIBHPEBMLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2S/c13-11-5-9(1-2-12(11)14)6-15-4-3-10-7-17-8-16-10/h1-2,5,7-8,15H,3-4,6H2.
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine?
N-[(3-chloro-4-fluorophenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine has a molecular weight of 270.76 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine is sourced from PubChem (CID 81145010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).