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

C12H17F4N3O2 — CID 103472900

IUPAC3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
SMILESNC1CCCC(c2nc(COCC(F)(F)C(F)F)no2)C1
InChIInChI=1S/C12H17F4N3O2/c13-11(14)12(15,16)6-20-5-9-18-10(21-19-9)7-2-1-3-8(17)4-7/h7-8,11H,1-6,17H2
InChIKeyQXHQCHUCKBGXLT-UHFFFAOYSA-N
MW311.28 g/mol
LogP2.47
Rot. Bonds6

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

3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine (PubChem CID 103472900) has the molecular formula C12H17F4N3O2 and a molecular weight of 311.28 g/mol. Its IUPAC name is 3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine.

Molecular Properties

Compound Name3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
PubChem CID103472900
Molecular FormulaC12H17F4N3O2
Molecular Weight311.28 g/mol
Exact Mass311.13
IUPAC Name3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
SMILESNC1CCCC(c2nc(COCC(F)(F)C(F)F)no2)C1
InChIInChI=1S/C12H17F4N3O2/c13-11(14)12(15,16)6-20-5-9-18-10(21-19-9)7-2-1-3-8(17)4-7/h7-8,11H,1-6,17H2
InChIKeyQXHQCHUCKBGXLT-UHFFFAOYSA-N
XLogP2.47
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.28
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The IUPAC name of 3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine (CID 103472900) is 3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine.
What is the SMILES notation for 3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The canonical SMILES for 3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine is NC1CCCC(c2nc(COCC(F)(F)C(F)F)no2)C1.
What is the InChIKey of 3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The InChIKey is QXHQCHUCKBGXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F4N3O2/c13-11(14)12(15,16)6-20-5-9-18-10(21-19-9)7-2-1-3-8(17)4-7/h7-8,11H,1-6,17H2.
What are the key properties of 3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine has a molecular weight of 311.28 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine is sourced from PubChem (CID 103472900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).