3-[3-[4-[(2-fluorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-5-yl]butan-2-amine

C19H20FN3O2 — CID 120840664

IUPAC3-[3-[4-[(2-fluorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCC(N)C(C)c1nc(-c2ccc(COc3ccccc3F)cc2)no1
InChIInChI=1S/C19H20FN3O2/c1-12(13(2)21)19-22-18(23-25-19)15-9-7-14(8-10-15)11-24-17-6-4-3-5-16(17)20/h3-10,12-13H,11,21H2,1-2H3
InChIKeyAPPVPMVKKRCDDY-UHFFFAOYSA-N
MW341.39 g/mol
LogP3.91
Rot. Bonds6

About 3-[3-[4-[(2-fluorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-5-yl]butan-2-amine

3-[3-[4-[(2-fluorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-5-yl]butan-2-amine (PubChem CID 120840664) has the molecular formula C19H20FN3O2 and a molecular weight of 341.39 g/mol. Its IUPAC name is 3-[3-[4-[(2-fluorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-5-yl]butan-2-amine.

Molecular Properties

Compound Name3-[3-[4-[(2-fluorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
PubChem CID120840664
Molecular FormulaC19H20FN3O2
Molecular Weight341.39 g/mol
Exact Mass341.15
IUPAC Name3-[3-[4-[(2-fluorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCC(N)C(C)c1nc(-c2ccc(COc3ccccc3F)cc2)no1
InChIInChI=1S/C19H20FN3O2/c1-12(13(2)21)19-22-18(23-25-19)15-9-7-14(8-10-15)11-24-17-6-4-3-5-16(17)20/h3-10,12-13H,11,21H2,1-2H3
InChIKeyAPPVPMVKKRCDDY-UHFFFAOYSA-N
XLogP3.91
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[(2-fluorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-5-yl]butan-2-amine?
The IUPAC name of 3-[3-[4-[(2-fluorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-5-yl]butan-2-amine (CID 120840664) is 3-[3-[4-[(2-fluorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-5-yl]butan-2-amine.
What is the SMILES notation for 3-[3-[4-[(2-fluorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-5-yl]butan-2-amine?
The canonical SMILES for 3-[3-[4-[(2-fluorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-5-yl]butan-2-amine is CC(N)C(C)c1nc(-c2ccc(COc3ccccc3F)cc2)no1.
What is the InChIKey of 3-[3-[4-[(2-fluorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-5-yl]butan-2-amine?
The InChIKey is APPVPMVKKRCDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O2/c1-12(13(2)21)19-22-18(23-25-19)15-9-7-14(8-10-15)11-24-17-6-4-3-5-16(17)20/h3-10,12-13H,11,21H2,1-2H3.
What are the key properties of 3-[3-[4-[(2-fluorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-5-yl]butan-2-amine?
3-[3-[4-[(2-fluorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-5-yl]butan-2-amine has a molecular weight of 341.39 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[(2-fluorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-5-yl]butan-2-amine is sourced from PubChem (CID 120840664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).