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

C12H13BrFN3S — CID 114020288

IUPAC2-[5-(3-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine
SMILESCCNCCc1nnc(-c2cccc(Br)c2F)s1
InChIInChI=1S/C12H13BrFN3S/c1-2-15-7-6-10-16-17-12(18-10)8-4-3-5-9(13)11(8)14/h3-5,15H,2,6-7H2,1H3
InChIKeyAMAXYHWXDPANRS-UHFFFAOYSA-N
MW330.23 g/mol
LogP3.26
Rot. Bonds5

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

2-[5-(3-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine (PubChem CID 114020288) has the molecular formula C12H13BrFN3S and a molecular weight of 330.23 g/mol. Its IUPAC name is 2-[5-(3-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine.

Molecular Properties

Compound Name2-[5-(3-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine
PubChem CID114020288
Molecular FormulaC12H13BrFN3S
Molecular Weight330.23 g/mol
Exact Mass329.00
IUPAC Name2-[5-(3-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine
SMILESCCNCCc1nnc(-c2cccc(Br)c2F)s1
InChIInChI=1S/C12H13BrFN3S/c1-2-15-7-6-10-16-17-12(18-10)8-4-3-5-9(13)11(8)14/h3-5,15H,2,6-7H2,1H3
InChIKeyAMAXYHWXDPANRS-UHFFFAOYSA-N
XLogP3.26
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine?
The IUPAC name of 2-[5-(3-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine (CID 114020288) is 2-[5-(3-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine.
What is the SMILES notation for 2-[5-(3-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine?
The canonical SMILES for 2-[5-(3-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine is CCNCCc1nnc(-c2cccc(Br)c2F)s1.
What is the InChIKey of 2-[5-(3-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine?
The InChIKey is AMAXYHWXDPANRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3S/c1-2-15-7-6-10-16-17-12(18-10)8-4-3-5-9(13)11(8)14/h3-5,15H,2,6-7H2,1H3.
What are the key properties of 2-[5-(3-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine?
2-[5-(3-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine has a molecular weight of 330.23 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine is sourced from PubChem (CID 114020288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).