2-methyl-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol

C8H12F3N3OS — CID 114448469

IUPAC2-methyl-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol
SMILESCCC(C)(O)CNc1nnc(C(F)(F)F)s1
InChIInChI=1S/C8H12F3N3OS/c1-3-7(2,15)4-12-6-14-13-5(16-6)8(9,10)11/h15H,3-4H2,1-2H3,(H,12,14)
InChIKeyYESLSPRJVXDKKO-UHFFFAOYSA-N
MW255.26 g/mol
LogP2.13
Rot. Bonds4

About 2-methyl-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol

2-methyl-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol (PubChem CID 114448469) has the molecular formula C8H12F3N3OS and a molecular weight of 255.26 g/mol. Its IUPAC name is 2-methyl-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol.

Molecular Properties

Compound Name2-methyl-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol
PubChem CID114448469
Molecular FormulaC8H12F3N3OS
Molecular Weight255.26 g/mol
Exact Mass255.07
IUPAC Name2-methyl-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol
SMILESCCC(C)(O)CNc1nnc(C(F)(F)F)s1
InChIInChI=1S/C8H12F3N3OS/c1-3-7(2,15)4-12-6-14-13-5(16-6)8(9,10)11/h15H,3-4H2,1-2H3,(H,12,14)
InChIKeyYESLSPRJVXDKKO-UHFFFAOYSA-N
XLogP2.13
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol?
The IUPAC name of 2-methyl-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol (CID 114448469) is 2-methyl-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol.
What is the SMILES notation for 2-methyl-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol?
The canonical SMILES for 2-methyl-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol is CCC(C)(O)CNc1nnc(C(F)(F)F)s1.
What is the InChIKey of 2-methyl-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol?
The InChIKey is YESLSPRJVXDKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3OS/c1-3-7(2,15)4-12-6-14-13-5(16-6)8(9,10)11/h15H,3-4H2,1-2H3,(H,12,14).
What are the key properties of 2-methyl-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol?
2-methyl-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol has a molecular weight of 255.26 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol is sourced from PubChem (CID 114448469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).