5-[(propan-2-ylamino)methyl]-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,4-oxadiazol-2-amine

C9H15F3N4OS — CID 114188438

IUPAC5-[(propan-2-ylamino)methyl]-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,4-oxadiazol-2-amine
SMILESCC(C)NCc1nnc(NCCSC(F)(F)F)o1
InChIInChI=1S/C9H15F3N4OS/c1-6(2)14-5-7-15-16-8(17-7)13-3-4-18-9(10,11)12/h6,14H,3-5H2,1-2H3,(H,13,16)
InChIKeyQFMVISGUCRDGNT-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.23
Rot. Bonds7

About 5-[(propan-2-ylamino)methyl]-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,4-oxadiazol-2-amine

5-[(propan-2-ylamino)methyl]-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,4-oxadiazol-2-amine (PubChem CID 114188438) has the molecular formula C9H15F3N4OS and a molecular weight of 284.31 g/mol. Its IUPAC name is 5-[(propan-2-ylamino)methyl]-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-[(propan-2-ylamino)methyl]-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,4-oxadiazol-2-amine
PubChem CID114188438
Molecular FormulaC9H15F3N4OS
Molecular Weight284.31 g/mol
Exact Mass284.09
IUPAC Name5-[(propan-2-ylamino)methyl]-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,4-oxadiazol-2-amine
SMILESCC(C)NCc1nnc(NCCSC(F)(F)F)o1
InChIInChI=1S/C9H15F3N4OS/c1-6(2)14-5-7-15-16-8(17-7)13-3-4-18-9(10,11)12/h6,14H,3-5H2,1-2H3,(H,13,16)
InChIKeyQFMVISGUCRDGNT-UHFFFAOYSA-N
XLogP2.23
TPSA62.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-methoxyethylamino)methyl]-N-(4,4,4-trifluorobutan-2-yl)-1,3,4-oxadiazol-2-amine
CID 105942432
5-[(tert-butylamino)methyl]-N-(4,4,4-trifluorobutan-2-yl)-1,3,4-oxadiazol-2-amine
CID 105942433
5-[1-(ethylamino)ethyl]-N-(4,4,4-trifluorobutan-2-yl)-1,3,4-oxadiazol-2-amine
CID 105942435
5-[1-(methylamino)ethyl]-N-(4,4,4-trifluorobutan-2-yl)-1,3,4-oxadiazol-2-amine
CID 105942436
5-(propylaminomethyl)-N-(4,4,4-trifluorobutan-2-yl)-1,3,4-oxadiazol-2-amine
CID 105942437
5-[(2-methylpropylamino)methyl]-N-(4,4,4-trifluorobutan-2-yl)-1,3,4-oxadiazol-2-amine
CID 105942438
5-[1-(propylamino)ethyl]-N-(4,4,4-trifluorobutan-2-yl)-1,3,4-oxadiazol-2-amine
CID 105942442
5-[(propan-2-ylamino)methyl]-N-(4,4,4-trifluorobutan-2-yl)-1,3,4-oxadiazol-2-amine
CID 105942450
5-(methylaminomethyl)-N-(4,4,4-trifluorobutan-2-yl)-1,3,4-oxadiazol-2-amine
CID 105942453
5-(ethylaminomethyl)-N-(4,4,4-trifluorobutan-2-yl)-1,3,4-oxadiazol-2-amine
CID 105942454
5-[(propan-2-ylamino)methyl]-N-[1-(trifluoromethyl)cyclopropyl]-1,3,4-oxadiazol-2-amine
CID 106219738
5-[(tert-butylamino)methyl]-N-(2,2,3,3-tetrafluoropropyl)-1,3,4-oxadiazol-2-amine
CID 106296573

Frequently Asked Questions

What is the IUPAC name of 5-[(propan-2-ylamino)methyl]-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-[(propan-2-ylamino)methyl]-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,4-oxadiazol-2-amine (CID 114188438) is 5-[(propan-2-ylamino)methyl]-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-[(propan-2-ylamino)methyl]-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-[(propan-2-ylamino)methyl]-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,4-oxadiazol-2-amine is CC(C)NCc1nnc(NCCSC(F)(F)F)o1.
What is the InChIKey of 5-[(propan-2-ylamino)methyl]-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is QFMVISGUCRDGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4OS/c1-6(2)14-5-7-15-16-8(17-7)13-3-4-18-9(10,11)12/h6,14H,3-5H2,1-2H3,(H,13,16).
What are the key properties of 5-[(propan-2-ylamino)methyl]-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,4-oxadiazol-2-amine?
5-[(propan-2-ylamino)methyl]-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 284.31 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(propan-2-ylamino)methyl]-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 114188438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).