[5-(4,4,4-trifluorobutylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine

C7H10F3N3OS — CID 102629978

IUPAC[5-(4,4,4-trifluorobutylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine
SMILESNCc1nnc(SCCCC(F)(F)F)o1
InChIInChI=1S/C7H10F3N3OS/c8-7(9,10)2-1-3-15-6-13-12-5(4-11)14-6/h1-4,11H2
InChIKeyGVYAFPTYJYHUNJ-UHFFFAOYSA-N
MW241.24 g/mol
LogP1.96
Rot. Bonds5

About [5-(4,4,4-trifluorobutylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine

[5-(4,4,4-trifluorobutylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine (PubChem CID 102629978) has the molecular formula C7H10F3N3OS and a molecular weight of 241.24 g/mol. Its IUPAC name is [5-(4,4,4-trifluorobutylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine.

Molecular Properties

Compound Name[5-(4,4,4-trifluorobutylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine
PubChem CID102629978
Molecular FormulaC7H10F3N3OS
Molecular Weight241.24 g/mol
Exact Mass241.05
IUPAC Name[5-(4,4,4-trifluorobutylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine
SMILESNCc1nnc(SCCCC(F)(F)F)o1
InChIInChI=1S/C7H10F3N3OS/c8-7(9,10)2-1-3-15-6-13-12-5(4-11)14-6/h1-4,11H2
InChIKeyGVYAFPTYJYHUNJ-UHFFFAOYSA-N
XLogP1.96
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

((5-(Ethylthio)-1,3,4-oxadiazol-2-yl)methyl)amine hydrochloride
CID 16876437
5-(Ethylthio)-1,3,4-oxadiazole-2-methanamine
CID 9170638
4,4,4-Trifluoro-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]butan-1-amine
CID 62253286
4,4,4-Trifluoro-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]butan-2-amine
CID 62254706
3,3,3-Trifluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-amine
CID 62254880
[5-(3-Fluoropropylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine
CID 102629846
[5-(3,3,3-Trifluoropropylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine
CID 102629982
[5-(Difluoromethylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine
CID 102629988
[5-[2-(Trifluoromethylsulfanyl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
CID 102630215
[5-(2,2,2-Trifluoroethylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine
CID 102630348
[5-(2-Fluoroethylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine
CID 102630365
[5-[2-(2,2,2-Trifluoroethoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
CID 102630386

Frequently Asked Questions

What is the IUPAC name of [5-(4,4,4-trifluorobutylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine?
The IUPAC name of [5-(4,4,4-trifluorobutylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine (CID 102629978) is [5-(4,4,4-trifluorobutylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine.
What is the SMILES notation for [5-(4,4,4-trifluorobutylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine?
The canonical SMILES for [5-(4,4,4-trifluorobutylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine is NCc1nnc(SCCCC(F)(F)F)o1.
What is the InChIKey of [5-(4,4,4-trifluorobutylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine?
The InChIKey is GVYAFPTYJYHUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N3OS/c8-7(9,10)2-1-3-15-6-13-12-5(4-11)14-6/h1-4,11H2.
What are the key properties of [5-(4,4,4-trifluorobutylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine?
[5-(4,4,4-trifluorobutylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine has a molecular weight of 241.24 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4,4,4-trifluorobutylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine is sourced from PubChem (CID 102629978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).