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

C9H7BrF3N3OS — CID 79258854

IUPACN-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine
SMILESFC(F)(F)CNCc1nc(-c2cc(Br)cs2)no1
InChIInChI=1S/C9H7BrF3N3OS/c10-5-1-6(18-3-5)8-15-7(17-16-8)2-14-4-9(11,12)13/h1,3,14H,2,4H2
InChIKeyIPYADUAHALSMNW-UHFFFAOYSA-N
MW342.14 g/mol
LogP3.21
Rot. Bonds4

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

N-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine (PubChem CID 79258854) has the molecular formula C9H7BrF3N3OS and a molecular weight of 342.14 g/mol. Its IUPAC name is N-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine
PubChem CID79258854
Molecular FormulaC9H7BrF3N3OS
Molecular Weight342.14 g/mol
Exact Mass340.94
IUPAC NameN-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine
SMILESFC(F)(F)CNCc1nc(-c2cc(Br)cs2)no1
InChIInChI=1S/C9H7BrF3N3OS/c10-5-1-6(18-3-5)8-15-7(17-16-8)2-14-4-9(11,12)13/h1,3,14H,2,4H2
InChIKeyIPYADUAHALSMNW-UHFFFAOYSA-N
XLogP3.21
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.14
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine (CID 79258854) is N-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine is FC(F)(F)CNCc1nc(-c2cc(Br)cs2)no1.
What is the InChIKey of N-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine?
The InChIKey is IPYADUAHALSMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF3N3OS/c10-5-1-6(18-3-5)8-15-7(17-16-8)2-14-4-9(11,12)13/h1,3,14H,2,4H2.
What are the key properties of N-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine?
N-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine has a molecular weight of 342.14 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 79258854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).