3-methyl-1-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine

C12H18F3N3O — CID 79952685

IUPAC3-methyl-1-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
SMILESCC1CCCC(N)(c2nc(CCC(F)(F)F)no2)C1
InChIInChI=1S/C12H18F3N3O/c1-8-3-2-5-11(16,7-8)10-17-9(18-19-10)4-6-12(13,14)15/h8H,2-7,16H2,1H3
InChIKeyQKCFTGKWYBUCPZ-UHFFFAOYSA-N
MW277.29 g/mol
LogP2.93
Rot. Bonds3

About 3-methyl-1-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine

3-methyl-1-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine (PubChem CID 79952685) has the molecular formula C12H18F3N3O and a molecular weight of 277.29 g/mol. Its IUPAC name is 3-methyl-1-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine.

Molecular Properties

Compound Name3-methyl-1-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
PubChem CID79952685
Molecular FormulaC12H18F3N3O
Molecular Weight277.29 g/mol
Exact Mass277.14
IUPAC Name3-methyl-1-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
SMILESCC1CCCC(N)(c2nc(CCC(F)(F)F)no2)C1
InChIInChI=1S/C12H18F3N3O/c1-8-3-2-5-11(16,7-8)10-17-9(18-19-10)4-6-12(13,14)15/h8H,2-7,16H2,1H3
InChIKeyQKCFTGKWYBUCPZ-UHFFFAOYSA-N
XLogP2.93
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The IUPAC name of 3-methyl-1-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine (CID 79952685) is 3-methyl-1-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine.
What is the SMILES notation for 3-methyl-1-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The canonical SMILES for 3-methyl-1-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine is CC1CCCC(N)(c2nc(CCC(F)(F)F)no2)C1.
What is the InChIKey of 3-methyl-1-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The InChIKey is QKCFTGKWYBUCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O/c1-8-3-2-5-11(16,7-8)10-17-9(18-19-10)4-6-12(13,14)15/h8H,2-7,16H2,1H3.
What are the key properties of 3-methyl-1-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
3-methyl-1-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine has a molecular weight of 277.29 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine is sourced from PubChem (CID 79952685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).