N-octyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

C11H18F3N3S — CID 107305075

IUPACN-octyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCCCCCCCCNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C11H18F3N3S/c1-2-3-4-5-6-7-8-15-10-16-9(17-18-10)11(12,13)14/h2-8H2,1H3,(H,15,16,17)
InChIKeyQKVJDGCJMJNKHP-UHFFFAOYSA-N
MW281.35 g/mol
LogP4.33
Rot. Bonds8

About N-octyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

N-octyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 107305075) has the molecular formula C11H18F3N3S and a molecular weight of 281.35 g/mol. Its IUPAC name is N-octyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-octyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID107305075
Molecular FormulaC11H18F3N3S
Molecular Weight281.35 g/mol
Exact Mass281.12
IUPAC NameN-octyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCCCCCCCCNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C11H18F3N3S/c1-2-3-4-5-6-7-8-15-10-16-9(17-18-10)11(12,13)14/h2-8H2,1H3,(H,15,16,17)
InChIKeyQKVJDGCJMJNKHP-UHFFFAOYSA-N
XLogP4.33
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 54.33
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 N-octyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-octyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 107305075) is N-octyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-octyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-octyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is CCCCCCCCNc1nc(C(F)(F)F)ns1.
What is the InChIKey of N-octyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is QKVJDGCJMJNKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3S/c1-2-3-4-5-6-7-8-15-10-16-9(17-18-10)11(12,13)14/h2-8H2,1H3,(H,15,16,17).
What are the key properties of N-octyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-octyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 281.35 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-octyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 107305075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).