N-[[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine

C8H12F3N3OS — CID 79258108

IUPACN-[[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine
SMILESCCSCc1noc(CNCC(F)(F)F)n1
InChIInChI=1S/C8H12F3N3OS/c1-2-16-4-6-13-7(15-14-6)3-12-5-8(9,10)11/h12H,2-5H2,1H3
InChIKeyBTFJEBHRQRFEAG-UHFFFAOYSA-N
MW255.26 g/mol
LogP1.97
Rot. Bonds6

About N-[[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine

N-[[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine (PubChem CID 79258108) has the molecular formula C8H12F3N3OS and a molecular weight of 255.26 g/mol. Its IUPAC name is N-[[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine
PubChem CID79258108
Molecular FormulaC8H12F3N3OS
Molecular Weight255.26 g/mol
Exact Mass255.07
IUPAC NameN-[[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine
SMILESCCSCc1noc(CNCC(F)(F)F)n1
InChIInChI=1S/C8H12F3N3OS/c1-2-16-4-6-13-7(15-14-6)3-12-5-8(9,10)11/h12H,2-5H2,1H3
InChIKeyBTFJEBHRQRFEAG-UHFFFAOYSA-N
XLogP1.97
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-[[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine (CID 79258108) is N-[[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine is CCSCc1noc(CNCC(F)(F)F)n1.
What is the InChIKey of N-[[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine?
The InChIKey is BTFJEBHRQRFEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3OS/c1-2-16-4-6-13-7(15-14-6)3-12-5-8(9,10)11/h12H,2-5H2,1H3.
What are the key properties of N-[[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine?
N-[[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine has a molecular weight of 255.26 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 79258108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).