5-[2-methyl-4-(2,2,2-trifluoroethylamino)butan-2-yl]-1,3,4-thiadiazol-2-amine

C9H15F3N4S — CID 68834224

IUPAC5-[2-methyl-4-(2,2,2-trifluoroethylamino)butan-2-yl]-1,3,4-thiadiazol-2-amine
SMILESCC(C)(CCNCC(F)(F)F)c1nnc(N)s1
InChIInChI=1S/C9H15F3N4S/c1-8(2,6-15-16-7(13)17-6)3-4-14-5-9(10,11)12/h14H,3-5H2,1-2H3,(H2,13,16)
InChIKeyVNOQOCDKPXVABY-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.94
Rot. Bonds5

About 5-[2-methyl-4-(2,2,2-trifluoroethylamino)butan-2-yl]-1,3,4-thiadiazol-2-amine

5-[2-methyl-4-(2,2,2-trifluoroethylamino)butan-2-yl]-1,3,4-thiadiazol-2-amine (PubChem CID 68834224) has the molecular formula C9H15F3N4S and a molecular weight of 268.31 g/mol. Its IUPAC name is 5-[2-methyl-4-(2,2,2-trifluoroethylamino)butan-2-yl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[2-methyl-4-(2,2,2-trifluoroethylamino)butan-2-yl]-1,3,4-thiadiazol-2-amine
PubChem CID68834224
Molecular FormulaC9H15F3N4S
Molecular Weight268.31 g/mol
Exact Mass268.10
IUPAC Name5-[2-methyl-4-(2,2,2-trifluoroethylamino)butan-2-yl]-1,3,4-thiadiazol-2-amine
SMILESCC(C)(CCNCC(F)(F)F)c1nnc(N)s1
InChIInChI=1S/C9H15F3N4S/c1-8(2,6-15-16-7(13)17-6)3-4-14-5-9(10,11)12/h14H,3-5H2,1-2H3,(H2,13,16)
InChIKeyVNOQOCDKPXVABY-UHFFFAOYSA-N
XLogP1.94
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-[2-methyl-4-(2,2,2-trifluoroethylamino)butan-2-yl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[2-methyl-4-(2,2,2-trifluoroethylamino)butan-2-yl]-1,3,4-thiadiazol-2-amine (CID 68834224) is 5-[2-methyl-4-(2,2,2-trifluoroethylamino)butan-2-yl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[2-methyl-4-(2,2,2-trifluoroethylamino)butan-2-yl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[2-methyl-4-(2,2,2-trifluoroethylamino)butan-2-yl]-1,3,4-thiadiazol-2-amine is CC(C)(CCNCC(F)(F)F)c1nnc(N)s1.
What is the InChIKey of 5-[2-methyl-4-(2,2,2-trifluoroethylamino)butan-2-yl]-1,3,4-thiadiazol-2-amine?
The InChIKey is VNOQOCDKPXVABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4S/c1-8(2,6-15-16-7(13)17-6)3-4-14-5-9(10,11)12/h14H,3-5H2,1-2H3,(H2,13,16).
What are the key properties of 5-[2-methyl-4-(2,2,2-trifluoroethylamino)butan-2-yl]-1,3,4-thiadiazol-2-amine?
5-[2-methyl-4-(2,2,2-trifluoroethylamino)butan-2-yl]-1,3,4-thiadiazol-2-amine has a molecular weight of 268.31 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methyl-4-(2,2,2-trifluoroethylamino)butan-2-yl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 68834224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).