[4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]oxan-4-yl]methanol

C9H12F3N3O2S — CID 114170326

IUPAC[4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]oxan-4-yl]methanol
SMILESOCC1(Nc2nnc(C(F)(F)F)s2)CCOCC1
InChIInChI=1S/C9H12F3N3O2S/c10-9(11,12)6-14-15-7(18-6)13-8(5-16)1-3-17-4-2-8/h16H,1-5H2,(H,13,15)
InChIKeyCGRKPPUYPALGCK-UHFFFAOYSA-N
MW283.27 g/mol
LogP1.51
Rot. Bonds3

About [4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]oxan-4-yl]methanol

[4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]oxan-4-yl]methanol (PubChem CID 114170326) has the molecular formula C9H12F3N3O2S and a molecular weight of 283.27 g/mol. Its IUPAC name is [4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]oxan-4-yl]methanol.

Molecular Properties

Compound Name[4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]oxan-4-yl]methanol
PubChem CID114170326
Molecular FormulaC9H12F3N3O2S
Molecular Weight283.27 g/mol
Exact Mass283.06
IUPAC Name[4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]oxan-4-yl]methanol
SMILESOCC1(Nc2nnc(C(F)(F)F)s2)CCOCC1
InChIInChI=1S/C9H12F3N3O2S/c10-9(11,12)6-14-15-7(18-6)13-8(5-16)1-3-17-4-2-8/h16H,1-5H2,(H,13,15)
InChIKeyCGRKPPUYPALGCK-UHFFFAOYSA-N
XLogP1.51
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.27
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]oxan-4-yl]methanol?
The IUPAC name of [4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]oxan-4-yl]methanol (CID 114170326) is [4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]oxan-4-yl]methanol.
What is the SMILES notation for [4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]oxan-4-yl]methanol?
The canonical SMILES for [4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]oxan-4-yl]methanol is OCC1(Nc2nnc(C(F)(F)F)s2)CCOCC1.
What is the InChIKey of [4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]oxan-4-yl]methanol?
The InChIKey is CGRKPPUYPALGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2S/c10-9(11,12)6-14-15-7(18-6)13-8(5-16)1-3-17-4-2-8/h16H,1-5H2,(H,13,15).
What are the key properties of [4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]oxan-4-yl]methanol?
[4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]oxan-4-yl]methanol has a molecular weight of 283.27 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]oxan-4-yl]methanol is sourced from PubChem (CID 114170326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).