1,1,1-trifluoro-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine

C9H14F3N3OS — CID 79798249

IUPAC1,1,1-trifluoro-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
SMILESCC(C)SCc1noc(C(C)(N)C(F)(F)F)n1
InChIInChI=1S/C9H14F3N3OS/c1-5(2)17-4-6-14-7(16-15-6)8(3,13)9(10,11)12/h5H,4,13H2,1-3H3
InChIKeyIAWNHKJNWCRREC-UHFFFAOYSA-N
MW269.29 g/mol
LogP2.45
Rot. Bonds4

About 1,1,1-trifluoro-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine

1,1,1-trifluoro-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine (PubChem CID 79798249) has the molecular formula C9H14F3N3OS and a molecular weight of 269.29 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
PubChem CID79798249
Molecular FormulaC9H14F3N3OS
Molecular Weight269.29 g/mol
Exact Mass269.08
IUPAC Name1,1,1-trifluoro-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
SMILESCC(C)SCc1noc(C(C)(N)C(F)(F)F)n1
InChIInChI=1S/C9H14F3N3OS/c1-5(2)17-4-6-14-7(16-15-6)8(3,13)9(10,11)12/h5H,4,13H2,1-3H3
InChIKeyIAWNHKJNWCRREC-UHFFFAOYSA-N
XLogP2.45
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1,1,1-trifluoro-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1,1-trifluoro-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 79798413
1,1,1-trifluoro-2-(3-propyl-1,2,4-oxadiazol-5-yl)propan-2-amine
CID 79798158
1,1,1-trifluoro-2-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 79797988
1,1,1-trifluoro-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 79799032
ethyl 2-ethyl-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanoate
CID 79472781
N-tert-butyl-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-amine
CID 65133653
(1R)-2-methyl-1-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104901635
2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine
CID 79798841
2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine
CID 116703304
5-(2-amino-1,1,1-trifluoropropan-2-yl)-N,N-dimethyl-1,2,4-oxadiazol-3-amine
CID 116799695
5-tert-butyl-3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazole
CID 78850842
2,3-dimethyl-3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 79953399

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine?
The IUPAC name of 1,1,1-trifluoro-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine (CID 79798249) is 1,1,1-trifluoro-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine.
What is the SMILES notation for 1,1,1-trifluoro-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine?
The canonical SMILES for 1,1,1-trifluoro-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine is CC(C)SCc1noc(C(C)(N)C(F)(F)F)n1.
What is the InChIKey of 1,1,1-trifluoro-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine?
The InChIKey is IAWNHKJNWCRREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3OS/c1-5(2)17-4-6-14-7(16-15-6)8(3,13)9(10,11)12/h5H,4,13H2,1-3H3.
What are the key properties of 1,1,1-trifluoro-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine?
1,1,1-trifluoro-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine has a molecular weight of 269.29 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine is sourced from PubChem (CID 79798249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).