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

C8H12F3N3OS — CID 114449780

IUPAC3-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-1-ol
SMILESCC(C)(CCO)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C8H12F3N3OS/c1-7(2,3-4-15)12-6-14-13-5(16-6)8(9,10)11/h15H,3-4H2,1-2H3,(H,12,14)
InChIKeyWKNLOIQJOXHLEQ-UHFFFAOYSA-N
MW255.26 g/mol
LogP2.13
Rot. Bonds4

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

3-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-1-ol (PubChem CID 114449780) has the molecular formula C8H12F3N3OS and a molecular weight of 255.26 g/mol. Its IUPAC name is 3-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-1-ol.

Molecular Properties

Compound Name3-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-1-ol
PubChem CID114449780
Molecular FormulaC8H12F3N3OS
Molecular Weight255.26 g/mol
Exact Mass255.07
IUPAC Name3-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-1-ol
SMILESCC(C)(CCO)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C8H12F3N3OS/c1-7(2,3-4-15)12-6-14-13-5(16-6)8(9,10)11/h15H,3-4H2,1-2H3,(H,12,14)
InChIKeyWKNLOIQJOXHLEQ-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 3-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-1-ol?
The IUPAC name of 3-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-1-ol (CID 114449780) is 3-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-1-ol.
What is the SMILES notation for 3-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-1-ol?
The canonical SMILES for 3-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-1-ol is CC(C)(CCO)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of 3-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-1-ol?
The InChIKey is WKNLOIQJOXHLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3OS/c1-7(2,3-4-15)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 3-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-1-ol?
3-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-1-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 3-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-1-ol is sourced from PubChem (CID 114449780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).