1-(4-tert-butylthiadiazol-5-yl)-4,4,4-trifluoro-N-propylbutan-1-amine

C13H22F3N3S — CID 105156399

IUPAC1-(4-tert-butylthiadiazol-5-yl)-4,4,4-trifluoro-N-propylbutan-1-amine
SMILESCCCNC(CCC(F)(F)F)c1snnc1C(C)(C)C
InChIInChI=1S/C13H22F3N3S/c1-5-8-17-9(6-7-13(14,15)16)10-11(12(2,3)4)18-19-20-10/h9,17H,5-8H2,1-4H3
InChIKeyQMONESJKOSLKIN-UHFFFAOYSA-N
MW309.40 g/mol
LogP4.22
Rot. Bonds6

About 1-(4-tert-butylthiadiazol-5-yl)-4,4,4-trifluoro-N-propylbutan-1-amine

1-(4-tert-butylthiadiazol-5-yl)-4,4,4-trifluoro-N-propylbutan-1-amine (PubChem CID 105156399) has the molecular formula C13H22F3N3S and a molecular weight of 309.40 g/mol. Its IUPAC name is 1-(4-tert-butylthiadiazol-5-yl)-4,4,4-trifluoro-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-(4-tert-butylthiadiazol-5-yl)-4,4,4-trifluoro-N-propylbutan-1-amine
PubChem CID105156399
Molecular FormulaC13H22F3N3S
Molecular Weight309.40 g/mol
Exact Mass309.15
IUPAC Name1-(4-tert-butylthiadiazol-5-yl)-4,4,4-trifluoro-N-propylbutan-1-amine
SMILESCCCNC(CCC(F)(F)F)c1snnc1C(C)(C)C
InChIInChI=1S/C13H22F3N3S/c1-5-8-17-9(6-7-13(14,15)16)10-11(12(2,3)4)18-19-20-10/h9,17H,5-8H2,1-4H3
InChIKeyQMONESJKOSLKIN-UHFFFAOYSA-N
XLogP4.22
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylthiadiazol-5-yl)-4,4,4-trifluoro-N-propylbutan-1-amine?
The IUPAC name of 1-(4-tert-butylthiadiazol-5-yl)-4,4,4-trifluoro-N-propylbutan-1-amine (CID 105156399) is 1-(4-tert-butylthiadiazol-5-yl)-4,4,4-trifluoro-N-propylbutan-1-amine.
What is the SMILES notation for 1-(4-tert-butylthiadiazol-5-yl)-4,4,4-trifluoro-N-propylbutan-1-amine?
The canonical SMILES for 1-(4-tert-butylthiadiazol-5-yl)-4,4,4-trifluoro-N-propylbutan-1-amine is CCCNC(CCC(F)(F)F)c1snnc1C(C)(C)C.
What is the InChIKey of 1-(4-tert-butylthiadiazol-5-yl)-4,4,4-trifluoro-N-propylbutan-1-amine?
The InChIKey is QMONESJKOSLKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3S/c1-5-8-17-9(6-7-13(14,15)16)10-11(12(2,3)4)18-19-20-10/h9,17H,5-8H2,1-4H3.
What are the key properties of 1-(4-tert-butylthiadiazol-5-yl)-4,4,4-trifluoro-N-propylbutan-1-amine?
1-(4-tert-butylthiadiazol-5-yl)-4,4,4-trifluoro-N-propylbutan-1-amine has a molecular weight of 309.40 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylthiadiazol-5-yl)-4,4,4-trifluoro-N-propylbutan-1-amine is sourced from PubChem (CID 105156399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).