1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine

C13H16FN3O — CID 43152237

IUPAC1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
SMILESCC(C)C(N)c1nc(Cc2ccc(F)cc2)no1
InChIInChI=1S/C13H16FN3O/c1-8(2)12(15)13-16-11(17-18-13)7-9-3-5-10(14)6-4-9/h3-6,8,12H,7,15H2,1-2H3
InChIKeyXEZFWRLCISXFBG-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.46
Rot. Bonds4

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

1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine (PubChem CID 43152237) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is 1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
PubChem CID43152237
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
SMILESCC(C)C(N)c1nc(Cc2ccc(F)cc2)no1
InChIInChI=1S/C13H16FN3O/c1-8(2)12(15)13-16-11(17-18-13)7-9-3-5-10(14)6-4-9/h3-6,8,12H,7,15H2,1-2H3
InChIKeyXEZFWRLCISXFBG-UHFFFAOYSA-N
XLogP2.46
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine?
The IUPAC name of 1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine (CID 43152237) is 1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine.
What is the SMILES notation for 1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine?
The canonical SMILES for 1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine is CC(C)C(N)c1nc(Cc2ccc(F)cc2)no1.
What is the InChIKey of 1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine?
The InChIKey is XEZFWRLCISXFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c1-8(2)12(15)13-16-11(17-18-13)7-9-3-5-10(14)6-4-9/h3-6,8,12H,7,15H2,1-2H3.
What are the key properties of 1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine?
1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine has a molecular weight of 249.29 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine is sourced from PubChem (CID 43152237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).