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

C9H14F3N3S — CID 107304897

IUPACN-hexan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCCCCC(C)Nc1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H14F3N3S/c1-3-4-5-6(2)13-8-14-7(15-16-8)9(10,11)12/h6H,3-5H2,1-2H3,(H,13,14,15)
InChIKeyGBXSAGAPJQWDQA-UHFFFAOYSA-N
MW253.29 g/mol
LogP3.55
Rot. Bonds5

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

N-hexan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 107304897) has the molecular formula C9H14F3N3S and a molecular weight of 253.29 g/mol. Its IUPAC name is N-hexan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-hexan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID107304897
Molecular FormulaC9H14F3N3S
Molecular Weight253.29 g/mol
Exact Mass253.09
IUPAC NameN-hexan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCCCCC(C)Nc1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H14F3N3S/c1-3-4-5-6(2)13-8-14-7(15-16-8)9(10,11)12/h6H,3-5H2,1-2H3,(H,13,14,15)
InChIKeyGBXSAGAPJQWDQA-UHFFFAOYSA-N
XLogP3.55
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-hexan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-hexan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 107304897) is N-hexan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-hexan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-hexan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is CCCCC(C)Nc1nc(C(F)(F)F)ns1.
What is the InChIKey of N-hexan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is GBXSAGAPJQWDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3S/c1-3-4-5-6(2)13-8-14-7(15-16-8)9(10,11)12/h6H,3-5H2,1-2H3,(H,13,14,15).
What are the key properties of N-hexan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-hexan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 253.29 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 107304897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).