N-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

C8H10F3N3O2S — CID 114448322

IUPACN-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1nnc(NCC2COCCO2)s1
InChIInChI=1S/C8H10F3N3O2S/c9-8(10,11)6-13-14-7(17-6)12-3-5-4-15-1-2-16-5/h5H,1-4H2,(H,12,14)
InChIKeyDBVMHPIWNDWJNU-UHFFFAOYSA-N
MW269.25 g/mol
LogP1.38
Rot. Bonds3

About N-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

N-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 114448322) has the molecular formula C8H10F3N3O2S and a molecular weight of 269.25 g/mol. Its IUPAC name is N-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID114448322
Molecular FormulaC8H10F3N3O2S
Molecular Weight269.25 g/mol
Exact Mass269.04
IUPAC NameN-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1nnc(NCC2COCCO2)s1
InChIInChI=1S/C8H10F3N3O2S/c9-8(10,11)6-13-14-7(17-6)12-3-5-4-15-1-2-16-5/h5H,1-4H2,(H,12,14)
InChIKeyDBVMHPIWNDWJNU-UHFFFAOYSA-N
XLogP1.38
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 114448322) is N-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is FC(F)(F)c1nnc(NCC2COCCO2)s1.
What is the InChIKey of N-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is DBVMHPIWNDWJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2S/c9-8(10,11)6-13-14-7(17-6)12-3-5-4-15-1-2-16-5/h5H,1-4H2,(H,12,14).
What are the key properties of N-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 269.25 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 114448322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).