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

C9H12F3N3OS — CID 80619984

IUPAC1,1,1-trifluoro-2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-amine
SMILESCC(N)(c1nc(C2CCCS2)no1)C(F)(F)F
InChIInChI=1S/C9H12F3N3OS/c1-8(13,9(10,11)12)7-14-6(15-16-7)5-3-2-4-17-5/h5H,2-4,13H2,1H3
InChIKeyFVSCWJNHZWMBKF-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.37
Rot. Bonds2

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

1,1,1-trifluoro-2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-amine (PubChem CID 80619984) has the molecular formula C9H12F3N3OS and a molecular weight of 267.28 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-amine
PubChem CID80619984
Molecular FormulaC9H12F3N3OS
Molecular Weight267.28 g/mol
Exact Mass267.07
IUPAC Name1,1,1-trifluoro-2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-amine
SMILESCC(N)(c1nc(C2CCCS2)no1)C(F)(F)F
InChIInChI=1S/C9H12F3N3OS/c1-8(13,9(10,11)12)7-14-6(15-16-7)5-3-2-4-17-5/h5H,2-4,13H2,1H3
InChIKeyFVSCWJNHZWMBKF-UHFFFAOYSA-N
XLogP2.37
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-amine?
The IUPAC name of 1,1,1-trifluoro-2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-amine (CID 80619984) is 1,1,1-trifluoro-2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-amine.
What is the SMILES notation for 1,1,1-trifluoro-2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-amine?
The canonical SMILES for 1,1,1-trifluoro-2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-amine is CC(N)(c1nc(C2CCCS2)no1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-amine?
The InChIKey is FVSCWJNHZWMBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3OS/c1-8(13,9(10,11)12)7-14-6(15-16-7)5-3-2-4-17-5/h5H,2-4,13H2,1H3.
What are the key properties of 1,1,1-trifluoro-2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-amine?
1,1,1-trifluoro-2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-amine has a molecular weight of 267.28 g/mol, XLogP of 2.37, 2 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-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-amine is sourced from PubChem (CID 80619984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).