N-ethylethanamine;2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]acetic acid

C9H14F3N3O3S — CID 70444312

IUPACN-ethylethanamine;2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]acetic acid
SMILESCCNCC.O=C(O)COc1nc(C(F)(F)F)ns1
InChIInChI=1S/C5H3F3N2O3S.C4H11N/c6-5(7,8)3-9-4(14-10-3)13-1-2(11)12;1-3-5-4-2/h1H2,(H,11,12);5H,3-4H2,1-2H3
InChIKeyQTWTUEMBHOWMDI-UHFFFAOYSA-N
MW301.29 g/mol
LogP1.64
Rot. Bonds5

About N-ethylethanamine;2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]acetic acid

N-ethylethanamine;2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]acetic acid (PubChem CID 70444312) has the molecular formula C9H14F3N3O3S and a molecular weight of 301.29 g/mol. Its IUPAC name is N-ethylethanamine;2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]acetic acid.

Molecular Properties

Compound NameN-ethylethanamine;2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]acetic acid
PubChem CID70444312
Molecular FormulaC9H14F3N3O3S
Molecular Weight301.29 g/mol
Exact Mass301.07
IUPAC NameN-ethylethanamine;2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]acetic acid
SMILESCCNCC.O=C(O)COc1nc(C(F)(F)F)ns1
InChIInChI=1S/C5H3F3N2O3S.C4H11N/c6-5(7,8)3-9-4(14-10-3)13-1-2(11)12;1-3-5-4-2/h1H2,(H,11,12);5H,3-4H2,1-2H3
InChIKeyQTWTUEMBHOWMDI-UHFFFAOYSA-N
XLogP1.64
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethylethanamine;2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]acetic acid?
The IUPAC name of N-ethylethanamine;2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]acetic acid (CID 70444312) is N-ethylethanamine;2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]acetic acid.
What is the SMILES notation for N-ethylethanamine;2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]acetic acid?
The canonical SMILES for N-ethylethanamine;2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]acetic acid is CCNCC.O=C(O)COc1nc(C(F)(F)F)ns1.
What is the InChIKey of N-ethylethanamine;2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]acetic acid?
The InChIKey is QTWTUEMBHOWMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F3N2O3S.C4H11N/c6-5(7,8)3-9-4(14-10-3)13-1-2(11)12;1-3-5-4-2/h1H2,(H,11,12);5H,3-4H2,1-2H3.
What are the key properties of N-ethylethanamine;2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]acetic acid?
N-ethylethanamine;2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]acetic acid has a molecular weight of 301.29 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethylethanamine;2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]acetic acid is sourced from PubChem (CID 70444312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).