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

C13H15BrFN3S — CID 55013866

IUPAC1-(3-bromo-4-fluorophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)ethane-1,2-diamine
SMILESCN(Cc1cscn1)C(CN)c1ccc(F)c(Br)c1
InChIInChI=1S/C13H15BrFN3S/c1-18(6-10-7-19-8-17-10)13(5-16)9-2-3-12(15)11(14)4-9/h2-4,7-8,13H,5-6,16H2,1H3
InChIKeyKZWBOWWPPBSJLY-UHFFFAOYSA-N
MW344.25 g/mol
LogP3.18
Rot. Bonds5

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

1-(3-bromo-4-fluorophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)ethane-1,2-diamine (PubChem CID 55013866) has the molecular formula C13H15BrFN3S and a molecular weight of 344.25 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)ethane-1,2-diamine
PubChem CID55013866
Molecular FormulaC13H15BrFN3S
Molecular Weight344.25 g/mol
Exact Mass343.02
IUPAC Name1-(3-bromo-4-fluorophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)ethane-1,2-diamine
SMILESCN(Cc1cscn1)C(CN)c1ccc(F)c(Br)c1
InChIInChI=1S/C13H15BrFN3S/c1-18(6-10-7-19-8-17-10)13(5-16)9-2-3-12(15)11(14)4-9/h2-4,7-8,13H,5-6,16H2,1H3
InChIKeyKZWBOWWPPBSJLY-UHFFFAOYSA-N
XLogP3.18
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)ethane-1,2-diamine?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)ethane-1,2-diamine (CID 55013866) is 1-(3-bromo-4-fluorophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)ethane-1,2-diamine?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)ethane-1,2-diamine is CN(Cc1cscn1)C(CN)c1ccc(F)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)ethane-1,2-diamine?
The InChIKey is KZWBOWWPPBSJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3S/c1-18(6-10-7-19-8-17-10)13(5-16)9-2-3-12(15)11(14)4-9/h2-4,7-8,13H,5-6,16H2,1H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)ethane-1,2-diamine?
1-(3-bromo-4-fluorophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)ethane-1,2-diamine has a molecular weight of 344.25 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)ethane-1,2-diamine is sourced from PubChem (CID 55013866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).