2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine

C12H18F3N3OS — CID 79798763

IUPAC2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine
SMILESCC(N)(c1nc(CSC2CCCCC2)no1)C(F)(F)F
InChIInChI=1S/C12H18F3N3OS/c1-11(16,12(13,14)15)10-17-9(18-19-10)7-20-8-5-3-2-4-6-8/h8H,2-7,16H2,1H3
InChIKeyVTPKJTHGGAUURQ-UHFFFAOYSA-N
MW309.36 g/mol
LogP3.37
Rot. Bonds4

About 2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine

2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine (PubChem CID 79798763) has the molecular formula C12H18F3N3OS and a molecular weight of 309.36 g/mol. Its IUPAC name is 2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine.

Molecular Properties

Compound Name2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine
PubChem CID79798763
Molecular FormulaC12H18F3N3OS
Molecular Weight309.36 g/mol
Exact Mass309.11
IUPAC Name2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine
SMILESCC(N)(c1nc(CSC2CCCCC2)no1)C(F)(F)F
InChIInChI=1S/C12H18F3N3OS/c1-11(16,12(13,14)15)10-17-9(18-19-10)7-20-8-5-3-2-4-6-8/h8H,2-7,16H2,1H3
InChIKeyVTPKJTHGGAUURQ-UHFFFAOYSA-N
XLogP3.37
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine with MolForge

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Related Compounds

4-[5-(Trifluoromethyl)-1,2,4-oxadiazol-3-yl]thian-4-amine
CID 61339321
3-[5-(Trifluoromethyl)-1,2,4-oxadiazol-3-yl]thian-3-amine
CID 62872036
2-[3-(Ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine
CID 79798078
1,1,1-Trifluoro-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 79798167
1,1,1-Trifluoro-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 79798249
2-[3-(Tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine
CID 79798329
1,1,1-Trifluoro-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 79798413
2-[3-(Butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine
CID 79798499
2-[3-(Cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine
CID 79798587
1,1,1-Trifluoro-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 79798941
1,1,1-Trifluoro-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 79799224
5,5-Dimethyl-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thian-3-amine
CID 79947623

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine?
The IUPAC name of 2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine (CID 79798763) is 2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine.
What is the SMILES notation for 2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine?
The canonical SMILES for 2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine is CC(N)(c1nc(CSC2CCCCC2)no1)C(F)(F)F.
What is the InChIKey of 2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine?
The InChIKey is VTPKJTHGGAUURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3OS/c1-11(16,12(13,14)15)10-17-9(18-19-10)7-20-8-5-3-2-4-6-8/h8H,2-7,16H2,1H3.
What are the key properties of 2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine?
2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine has a molecular weight of 309.36 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine is sourced from PubChem (CID 79798763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).