1-(2-chloro-6-fluorophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)ethane-1,2-diamine

C13H15ClFN3S — CID 55013272

IUPAC1-(2-chloro-6-fluorophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)ethane-1,2-diamine
SMILESCN(Cc1cscn1)C(CN)c1c(F)cccc1Cl
InChIInChI=1S/C13H15ClFN3S/c1-18(6-9-7-19-8-17-9)12(5-16)13-10(14)3-2-4-11(13)15/h2-4,7-8,12H,5-6,16H2,1H3
InChIKeyMCYAYFVOJQQTBW-UHFFFAOYSA-N
MW299.80 g/mol
LogP3.07
Rot. Bonds5

About 1-(2-chloro-6-fluorophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)ethane-1,2-diamine

1-(2-chloro-6-fluorophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)ethane-1,2-diamine (PubChem CID 55013272) has the molecular formula C13H15ClFN3S and a molecular weight of 299.80 g/mol. Its IUPAC name is 1-(2-chloro-6-fluorophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(2-chloro-6-fluorophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)ethane-1,2-diamine
PubChem CID55013272
Molecular FormulaC13H15ClFN3S
Molecular Weight299.80 g/mol
Exact Mass299.07
IUPAC Name1-(2-chloro-6-fluorophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)ethane-1,2-diamine
SMILESCN(Cc1cscn1)C(CN)c1c(F)cccc1Cl
InChIInChI=1S/C13H15ClFN3S/c1-18(6-9-7-19-8-17-9)12(5-16)13-10(14)3-2-4-11(13)15/h2-4,7-8,12H,5-6,16H2,1H3
InChIKeyMCYAYFVOJQQTBW-UHFFFAOYSA-N
XLogP3.07
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2-chloro-6-fluorophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)ethane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-fluorophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)ethane-1,2-diamine?
The IUPAC name of 1-(2-chloro-6-fluorophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)ethane-1,2-diamine (CID 55013272) is 1-(2-chloro-6-fluorophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(2-chloro-6-fluorophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)ethane-1,2-diamine?
The canonical SMILES for 1-(2-chloro-6-fluorophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)ethane-1,2-diamine is CN(Cc1cscn1)C(CN)c1c(F)cccc1Cl.
What is the InChIKey of 1-(2-chloro-6-fluorophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)ethane-1,2-diamine?
The InChIKey is MCYAYFVOJQQTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3S/c1-18(6-9-7-19-8-17-9)12(5-16)13-10(14)3-2-4-11(13)15/h2-4,7-8,12H,5-6,16H2,1H3.
What are the key properties of 1-(2-chloro-6-fluorophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)ethane-1,2-diamine?
1-(2-chloro-6-fluorophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)ethane-1,2-diamine has a molecular weight of 299.80 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-fluorophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)ethane-1,2-diamine is sourced from PubChem (CID 55013272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).