N-[[4-(2-bromo-4-fluorophenyl)thiadiazol-5-yl]methyl]ethanamine

C11H11BrFN3S — CID 114069218

IUPACN-[[4-(2-bromo-4-fluorophenyl)thiadiazol-5-yl]methyl]ethanamine
SMILESCCNCc1snnc1-c1ccc(F)cc1Br
InChIInChI=1S/C11H11BrFN3S/c1-2-14-6-10-11(15-16-17-10)8-4-3-7(13)5-9(8)12/h3-5,14H,2,6H2,1H3
InChIKeyZLDWSIQZDBPBEO-UHFFFAOYSA-N
MW316.20 g/mol
LogP3.22
Rot. Bonds4

About N-[[4-(2-bromo-4-fluorophenyl)thiadiazol-5-yl]methyl]ethanamine

N-[[4-(2-bromo-4-fluorophenyl)thiadiazol-5-yl]methyl]ethanamine (PubChem CID 114069218) has the molecular formula C11H11BrFN3S and a molecular weight of 316.20 g/mol. Its IUPAC name is N-[[4-(2-bromo-4-fluorophenyl)thiadiazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-(2-bromo-4-fluorophenyl)thiadiazol-5-yl]methyl]ethanamine
PubChem CID114069218
Molecular FormulaC11H11BrFN3S
Molecular Weight316.20 g/mol
Exact Mass314.98
IUPAC NameN-[[4-(2-bromo-4-fluorophenyl)thiadiazol-5-yl]methyl]ethanamine
SMILESCCNCc1snnc1-c1ccc(F)cc1Br
InChIInChI=1S/C11H11BrFN3S/c1-2-14-6-10-11(15-16-17-10)8-4-3-7(13)5-9(8)12/h3-5,14H,2,6H2,1H3
InChIKeyZLDWSIQZDBPBEO-UHFFFAOYSA-N
XLogP3.22
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-bromo-4-fluorophenyl)thiadiazol-5-yl]methyl]ethanamine?
The IUPAC name of N-[[4-(2-bromo-4-fluorophenyl)thiadiazol-5-yl]methyl]ethanamine (CID 114069218) is N-[[4-(2-bromo-4-fluorophenyl)thiadiazol-5-yl]methyl]ethanamine.
What is the SMILES notation for N-[[4-(2-bromo-4-fluorophenyl)thiadiazol-5-yl]methyl]ethanamine?
The canonical SMILES for N-[[4-(2-bromo-4-fluorophenyl)thiadiazol-5-yl]methyl]ethanamine is CCNCc1snnc1-c1ccc(F)cc1Br.
What is the InChIKey of N-[[4-(2-bromo-4-fluorophenyl)thiadiazol-5-yl]methyl]ethanamine?
The InChIKey is ZLDWSIQZDBPBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFN3S/c1-2-14-6-10-11(15-16-17-10)8-4-3-7(13)5-9(8)12/h3-5,14H,2,6H2,1H3.
What are the key properties of N-[[4-(2-bromo-4-fluorophenyl)thiadiazol-5-yl]methyl]ethanamine?
N-[[4-(2-bromo-4-fluorophenyl)thiadiazol-5-yl]methyl]ethanamine has a molecular weight of 316.20 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-bromo-4-fluorophenyl)thiadiazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 114069218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).