1-(4-tert-butylthiadiazol-5-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine

C12H20F3N3S — CID 105156329

IUPAC1-(4-tert-butylthiadiazol-5-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine
SMILESCCNC(CCC(F)(F)F)c1snnc1C(C)(C)C
InChIInChI=1S/C12H20F3N3S/c1-5-16-8(6-7-12(13,14)15)9-10(11(2,3)4)17-18-19-9/h8,16H,5-7H2,1-4H3
InChIKeyCPAYAMBVIQZGSU-UHFFFAOYSA-N
MW295.37 g/mol
LogP3.83
Rot. Bonds5

About 1-(4-tert-butylthiadiazol-5-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine

1-(4-tert-butylthiadiazol-5-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine (PubChem CID 105156329) has the molecular formula C12H20F3N3S and a molecular weight of 295.37 g/mol. Its IUPAC name is 1-(4-tert-butylthiadiazol-5-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound Name1-(4-tert-butylthiadiazol-5-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine
PubChem CID105156329
Molecular FormulaC12H20F3N3S
Molecular Weight295.37 g/mol
Exact Mass295.13
IUPAC Name1-(4-tert-butylthiadiazol-5-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine
SMILESCCNC(CCC(F)(F)F)c1snnc1C(C)(C)C
InChIInChI=1S/C12H20F3N3S/c1-5-16-8(6-7-12(13,14)15)9-10(11(2,3)4)17-18-19-9/h8,16H,5-7H2,1-4H3
InChIKeyCPAYAMBVIQZGSU-UHFFFAOYSA-N
XLogP3.83
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-tert-butylthiadiazol-5-yl)methyl]-2,2,2-trifluoroethanamine
CID 65205257
2,2,2-trifluoro-N-[(4-propylthiadiazol-5-yl)methyl]ethanamine
CID 65205258
1-(4-Ethylthiadiazol-5-yl)-4,4,4-trifluorobutan-1-amine
CID 105156248
1-(4-Tert-butylthiadiazol-5-yl)-4,4,4-trifluorobutan-1-amine
CID 105156283
4,4,4-Trifluoro-1-(4-propan-2-ylthiadiazol-5-yl)butan-1-amine
CID 105156284
1-(4-ethylthiadiazol-5-yl)-4,4,4-trifluoro-N-methylbutan-1-amine
CID 105156289
N-ethyl-4,4,4-trifluoro-1-(4-propylthiadiazol-5-yl)butan-1-amine
CID 105156295
4,4,4-trifluoro-N-methyl-1-(4-methylthiadiazol-5-yl)butan-1-amine
CID 105156351
N-ethyl-4,4,4-trifluoro-1-(4-methylthiadiazol-5-yl)butan-1-amine
CID 105156358
4,4,4-trifluoro-1-(4-methylthiadiazol-5-yl)-N-propylbutan-1-amine
CID 105156395
1-(4-tert-butylthiadiazol-5-yl)-4,4,4-trifluoro-N-propylbutan-1-amine
CID 105156399
4,4,4-trifluoro-N-propyl-1-(4-propylthiadiazol-5-yl)butan-1-amine
CID 105156400

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylthiadiazol-5-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine?
The IUPAC name of 1-(4-tert-butylthiadiazol-5-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine (CID 105156329) is 1-(4-tert-butylthiadiazol-5-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for 1-(4-tert-butylthiadiazol-5-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for 1-(4-tert-butylthiadiazol-5-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine is CCNC(CCC(F)(F)F)c1snnc1C(C)(C)C.
What is the InChIKey of 1-(4-tert-butylthiadiazol-5-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine?
The InChIKey is CPAYAMBVIQZGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3S/c1-5-16-8(6-7-12(13,14)15)9-10(11(2,3)4)17-18-19-9/h8,16H,5-7H2,1-4H3.
What are the key properties of 1-(4-tert-butylthiadiazol-5-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine?
1-(4-tert-butylthiadiazol-5-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine has a molecular weight of 295.37 g/mol, XLogP of 3.83, 5 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)-N-ethyl-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 105156329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).