2-[5-(2-bromo-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)ethanamine

C13H15BrFN3OS — CID 114561280

IUPAC2-[5-(2-bromo-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)ethanamine
SMILESCOCCNCCc1nnc(-c2c(F)cccc2Br)s1
InChIInChI=1S/C13H15BrFN3OS/c1-19-8-7-16-6-5-11-17-18-13(20-11)12-9(14)3-2-4-10(12)15/h2-4,16H,5-8H2,1H3
InChIKeyHNLBQJZPRIDPFI-UHFFFAOYSA-N
MW360.25 g/mol
LogP2.89
Rot. Bonds7

About 2-[5-(2-bromo-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)ethanamine

2-[5-(2-bromo-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)ethanamine (PubChem CID 114561280) has the molecular formula C13H15BrFN3OS and a molecular weight of 360.25 g/mol. Its IUPAC name is 2-[5-(2-bromo-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)ethanamine.

Molecular Properties

Compound Name2-[5-(2-bromo-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)ethanamine
PubChem CID114561280
Molecular FormulaC13H15BrFN3OS
Molecular Weight360.25 g/mol
Exact Mass359.01
IUPAC Name2-[5-(2-bromo-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)ethanamine
SMILESCOCCNCCc1nnc(-c2c(F)cccc2Br)s1
InChIInChI=1S/C13H15BrFN3OS/c1-19-8-7-16-6-5-11-17-18-13(20-11)12-9(14)3-2-4-10(12)15/h2-4,16H,5-8H2,1H3
InChIKeyHNLBQJZPRIDPFI-UHFFFAOYSA-N
XLogP2.89
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.25
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)ethanamine
CID 81478873
2-[5-(3-bromo-2-pyridinyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)ethanamine
CID 107526419
3-[5-[2-(2-methoxyethylamino)ethyl]-1,3,4-thiadiazol-2-yl]-2-methylphenol
CID 82830259
3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)propan-1-amine
CID 81448876
N-[[5-(2-bromo-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 114561266
2-[5-(3-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine
CID 114020288
3-[5-[3-(2-methoxyethylamino)propyl]-1,3,4-thiadiazol-2-yl]-2-methylphenol
CID 82811298
N-[2-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
CID 81478434
N-(2-methoxyethyl)-3-[5-(2-methylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 79212727
N-(2-methoxyethyl)-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 104633095
N'-[(2-bromo-3-fluorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine
CID 113405507
2-[5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine
CID 82818703

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-bromo-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)ethanamine?
The IUPAC name of 2-[5-(2-bromo-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)ethanamine (CID 114561280) is 2-[5-(2-bromo-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)ethanamine.
What is the SMILES notation for 2-[5-(2-bromo-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)ethanamine?
The canonical SMILES for 2-[5-(2-bromo-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)ethanamine is COCCNCCc1nnc(-c2c(F)cccc2Br)s1.
What is the InChIKey of 2-[5-(2-bromo-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)ethanamine?
The InChIKey is HNLBQJZPRIDPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3OS/c1-19-8-7-16-6-5-11-17-18-13(20-11)12-9(14)3-2-4-10(12)15/h2-4,16H,5-8H2,1H3.
What are the key properties of 2-[5-(2-bromo-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)ethanamine?
2-[5-(2-bromo-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)ethanamine has a molecular weight of 360.25 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-bromo-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)ethanamine is sourced from PubChem (CID 114561280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).