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

C11H18F3N3S — CID 106026591

IUPACN-octan-4-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCCCCC(CCC)Nc1nc(C(F)(F)F)ns1
InChIInChI=1S/C11H18F3N3S/c1-3-5-7-8(6-4-2)15-10-16-9(17-18-10)11(12,13)14/h8H,3-7H2,1-2H3,(H,15,16,17)
InChIKeyOCWOWKWDMAEUDY-UHFFFAOYSA-N
MW281.35 g/mol
LogP4.33
Rot. Bonds7

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

N-octan-4-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 106026591) has the molecular formula C11H18F3N3S and a molecular weight of 281.35 g/mol. Its IUPAC name is N-octan-4-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-octan-4-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID106026591
Molecular FormulaC11H18F3N3S
Molecular Weight281.35 g/mol
Exact Mass281.12
IUPAC NameN-octan-4-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCCCCC(CCC)Nc1nc(C(F)(F)F)ns1
InChIInChI=1S/C11H18F3N3S/c1-3-5-7-8(6-4-2)15-10-16-9(17-18-10)11(12,13)14/h8H,3-7H2,1-2H3,(H,15,16,17)
InChIKeyOCWOWKWDMAEUDY-UHFFFAOYSA-N
XLogP4.33
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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

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Frequently Asked Questions

What is the IUPAC name of N-octan-4-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-octan-4-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 106026591) is N-octan-4-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-octan-4-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-octan-4-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is CCCCC(CCC)Nc1nc(C(F)(F)F)ns1.
What is the InChIKey of N-octan-4-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is OCWOWKWDMAEUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3S/c1-3-5-7-8(6-4-2)15-10-16-9(17-18-10)11(12,13)14/h8H,3-7H2,1-2H3,(H,15,16,17).
What are the key properties of N-octan-4-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-octan-4-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 281.35 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-octan-4-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 106026591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).