3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine

C12H11F2N3O2 — CID 64888824

IUPAC3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
SMILESNC1(c2nc(-c3ccc(F)c(F)c3)no2)CCOC1
InChIInChI=1S/C12H11F2N3O2/c13-8-2-1-7(5-9(8)14)10-16-11(19-17-10)12(15)3-4-18-6-12/h1-2,5H,3-4,6,15H2
InChIKeyKEQPEYHQVSBYKM-UHFFFAOYSA-N
MW267.24 g/mol
LogP1.59
Rot. Bonds2

About 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine

3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine (PubChem CID 64888824) has the molecular formula C12H11F2N3O2 and a molecular weight of 267.24 g/mol. Its IUPAC name is 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine.

Molecular Properties

Compound Name3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
PubChem CID64888824
Molecular FormulaC12H11F2N3O2
Molecular Weight267.24 g/mol
Exact Mass267.08
IUPAC Name3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
SMILESNC1(c2nc(-c3ccc(F)c(F)c3)no2)CCOC1
InChIInChI=1S/C12H11F2N3O2/c13-8-2-1-7(5-9(8)14)10-16-11(19-17-10)12(15)3-4-18-6-12/h1-2,5H,3-4,6,15H2
InChIKeyKEQPEYHQVSBYKM-UHFFFAOYSA-N
XLogP1.59
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine?
The IUPAC name of 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine (CID 64888824) is 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine.
What is the SMILES notation for 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine?
The canonical SMILES for 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine is NC1(c2nc(-c3ccc(F)c(F)c3)no2)CCOC1.
What is the InChIKey of 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine?
The InChIKey is KEQPEYHQVSBYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O2/c13-8-2-1-7(5-9(8)14)10-16-11(19-17-10)12(15)3-4-18-6-12/h1-2,5H,3-4,6,15H2.
What are the key properties of 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine?
3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine has a molecular weight of 267.24 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine is sourced from PubChem (CID 64888824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).