N-[[5-(4-bromo-2-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine

C12H13BrFN3OS — CID 80619936

IUPACN-[[5-(4-bromo-2-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(Oc2ccc(Br)cc2F)s1
InChIInChI=1S/C12H13BrFN3OS/c1-2-5-15-7-11-16-17-12(19-11)18-10-4-3-8(13)6-9(10)14/h3-4,6,15H,2,5,7H2,1H3
InChIKeyOIAASCYFXZHDCZ-UHFFFAOYSA-N
MW346.23 g/mol
LogP3.73
Rot. Bonds6

About N-[[5-(4-bromo-2-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine

N-[[5-(4-bromo-2-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine (PubChem CID 80619936) has the molecular formula C12H13BrFN3OS and a molecular weight of 346.23 g/mol. Its IUPAC name is N-[[5-(4-bromo-2-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(4-bromo-2-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
PubChem CID80619936
Molecular FormulaC12H13BrFN3OS
Molecular Weight346.23 g/mol
Exact Mass344.99
IUPAC NameN-[[5-(4-bromo-2-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(Oc2ccc(Br)cc2F)s1
InChIInChI=1S/C12H13BrFN3OS/c1-2-5-15-7-11-16-17-12(19-11)18-10-4-3-8(13)6-9(10)14/h3-4,6,15H,2,5,7H2,1H3
InChIKeyOIAASCYFXZHDCZ-UHFFFAOYSA-N
XLogP3.73
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 53.73
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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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-bromo-2-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(4-bromo-2-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine (CID 80619936) is N-[[5-(4-bromo-2-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(4-bromo-2-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(4-bromo-2-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine is CCCNCc1nnc(Oc2ccc(Br)cc2F)s1.
What is the InChIKey of N-[[5-(4-bromo-2-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The InChIKey is OIAASCYFXZHDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3OS/c1-2-5-15-7-11-16-17-12(19-11)18-10-4-3-8(13)6-9(10)14/h3-4,6,15H,2,5,7H2,1H3.
What are the key properties of N-[[5-(4-bromo-2-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
N-[[5-(4-bromo-2-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine has a molecular weight of 346.23 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-bromo-2-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 80619936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).