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

C9H14F3N3OS — CID 106185398

IUPAC2,3-dimethyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol
SMILESCC(C)(O)C(C)(C)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H14F3N3OS/c1-7(2,8(3,4)16)13-6-15-14-5(17-6)9(10,11)12/h16H,1-4H3,(H,13,15)
InChIKeyVGCLAVHYNUNBOD-UHFFFAOYSA-N
MW269.29 g/mol
LogP2.52
Rot. Bonds3

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

2,3-dimethyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol (PubChem CID 106185398) has the molecular formula C9H14F3N3OS and a molecular weight of 269.29 g/mol. Its IUPAC name is 2,3-dimethyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol.

Molecular Properties

Compound Name2,3-dimethyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol
PubChem CID106185398
Molecular FormulaC9H14F3N3OS
Molecular Weight269.29 g/mol
Exact Mass269.08
IUPAC Name2,3-dimethyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol
SMILESCC(C)(O)C(C)(C)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H14F3N3OS/c1-7(2,8(3,4)16)13-6-15-14-5(17-6)9(10,11)12/h16H,1-4H3,(H,13,15)
InChIKeyVGCLAVHYNUNBOD-UHFFFAOYSA-N
XLogP2.52
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol?
The IUPAC name of 2,3-dimethyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol (CID 106185398) is 2,3-dimethyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol.
What is the SMILES notation for 2,3-dimethyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol?
The canonical SMILES for 2,3-dimethyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol is CC(C)(O)C(C)(C)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of 2,3-dimethyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol?
The InChIKey is VGCLAVHYNUNBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3OS/c1-7(2,8(3,4)16)13-6-15-14-5(17-6)9(10,11)12/h16H,1-4H3,(H,13,15).
What are the key properties of 2,3-dimethyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol?
2,3-dimethyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol has a molecular weight of 269.29 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol is sourced from PubChem (CID 106185398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).