4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine

C10H14F3N3O3 — CID 103472652

IUPAC4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine
SMILESNC1(c2nc(COCC(F)(F)F)no2)CCOCC1
InChIInChI=1S/C10H14F3N3O3/c11-10(12,13)6-18-5-7-15-8(19-16-7)9(14)1-3-17-4-2-9/h1-6,14H2
InChIKeyKJURLZFCVKVBAB-UHFFFAOYSA-N
MW281.23 g/mol
LogP1.11
Rot. Bonds4

About 4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine

4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine (PubChem CID 103472652) has the molecular formula C10H14F3N3O3 and a molecular weight of 281.23 g/mol. Its IUPAC name is 4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine.

Molecular Properties

Compound Name4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine
PubChem CID103472652
Molecular FormulaC10H14F3N3O3
Molecular Weight281.23 g/mol
Exact Mass281.10
IUPAC Name4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine
SMILESNC1(c2nc(COCC(F)(F)F)no2)CCOCC1
InChIInChI=1S/C10H14F3N3O3/c11-10(12,13)6-18-5-7-15-8(19-16-7)9(14)1-3-17-4-2-9/h1-6,14H2
InChIKeyKJURLZFCVKVBAB-UHFFFAOYSA-N
XLogP1.11
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine?
The IUPAC name of 4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine (CID 103472652) is 4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine.
What is the SMILES notation for 4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine?
The canonical SMILES for 4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine is NC1(c2nc(COCC(F)(F)F)no2)CCOCC1.
What is the InChIKey of 4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine?
The InChIKey is KJURLZFCVKVBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O3/c11-10(12,13)6-18-5-7-15-8(19-16-7)9(14)1-3-17-4-2-9/h1-6,14H2.
What are the key properties of 4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine?
4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine has a molecular weight of 281.23 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine is sourced from PubChem (CID 103472652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).