3-ethoxy-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]cyclobutane-1,2-diamine

C9H13F3N4OS — CID 114449948

IUPAC3-ethoxy-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]cyclobutane-1,2-diamine
SMILESCCOC1CC(N)C1Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H13F3N4OS/c1-2-17-5-3-4(13)6(5)14-8-16-15-7(18-8)9(10,11)12/h4-6H,2-3,13H2,1H3,(H,14,16)
InChIKeyBQRGVPOXMAPFSD-UHFFFAOYSA-N
MW282.29 g/mol
LogP1.47
Rot. Bonds4

About 3-ethoxy-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]cyclobutane-1,2-diamine

3-ethoxy-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]cyclobutane-1,2-diamine (PubChem CID 114449948) has the molecular formula C9H13F3N4OS and a molecular weight of 282.29 g/mol. Its IUPAC name is 3-ethoxy-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]cyclobutane-1,2-diamine.

Molecular Properties

Compound Name3-ethoxy-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]cyclobutane-1,2-diamine
PubChem CID114449948
Molecular FormulaC9H13F3N4OS
Molecular Weight282.29 g/mol
Exact Mass282.08
IUPAC Name3-ethoxy-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]cyclobutane-1,2-diamine
SMILESCCOC1CC(N)C1Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H13F3N4OS/c1-2-17-5-3-4(13)6(5)14-8-16-15-7(18-8)9(10,11)12/h4-6H,2-3,13H2,1H3,(H,14,16)
InChIKeyBQRGVPOXMAPFSD-UHFFFAOYSA-N
XLogP1.47
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]cyclobutane-1,2-diamine?
The IUPAC name of 3-ethoxy-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]cyclobutane-1,2-diamine (CID 114449948) is 3-ethoxy-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]cyclobutane-1,2-diamine.
What is the SMILES notation for 3-ethoxy-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]cyclobutane-1,2-diamine?
The canonical SMILES for 3-ethoxy-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]cyclobutane-1,2-diamine is CCOC1CC(N)C1Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of 3-ethoxy-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]cyclobutane-1,2-diamine?
The InChIKey is BQRGVPOXMAPFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4OS/c1-2-17-5-3-4(13)6(5)14-8-16-15-7(18-8)9(10,11)12/h4-6H,2-3,13H2,1H3,(H,14,16).
What are the key properties of 3-ethoxy-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]cyclobutane-1,2-diamine?
3-ethoxy-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]cyclobutane-1,2-diamine has a molecular weight of 282.29 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]cyclobutane-1,2-diamine is sourced from PubChem (CID 114449948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).