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

C13H16FN3O — CID 81072364

IUPAC3-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
SMILESCC(CN)Cc1nc(Cc2ccccc2F)no1
InChIInChI=1S/C13H16FN3O/c1-9(8-15)6-13-16-12(17-18-13)7-10-4-2-3-5-11(10)14/h2-5,9H,6-8,15H2,1H3
InChIKeyWOYNHPAMKDHAGE-UHFFFAOYSA-N
MW249.29 g/mol
LogP1.94
Rot. Bonds5

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

3-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine (PubChem CID 81072364) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is 3-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name3-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
PubChem CID81072364
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name3-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
SMILESCC(CN)Cc1nc(Cc2ccccc2F)no1
InChIInChI=1S/C13H16FN3O/c1-9(8-15)6-13-16-12(17-18-13)7-10-4-2-3-5-11(10)14/h2-5,9H,6-8,15H2,1H3
InChIKeyWOYNHPAMKDHAGE-UHFFFAOYSA-N
XLogP1.94
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 16767692
N-ethyl-N-[[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 42509166
3-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 81072267
1-[[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopentan-1-amine
CID 64671461
(1S)-3-amino-1-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 114006948
3-[[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 65345871
2-[[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81072376
1-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 63349292
1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63349792
2-methyl-3-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 81073324
3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 81073046
[2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]methanamine
CID 81318498

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine?
The IUPAC name of 3-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine (CID 81072364) is 3-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine.
What is the SMILES notation for 3-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine?
The canonical SMILES for 3-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine is CC(CN)Cc1nc(Cc2ccccc2F)no1.
What is the InChIKey of 3-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine?
The InChIKey is WOYNHPAMKDHAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c1-9(8-15)6-13-16-12(17-18-13)7-10-4-2-3-5-11(10)14/h2-5,9H,6-8,15H2,1H3.
What are the key properties of 3-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine?
3-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine has a molecular weight of 249.29 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine is sourced from PubChem (CID 81072364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).