(S)-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine

C15H11F2N3O — CID 103832497

IUPAC(S)-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
SMILESN[C@@H](c1ccccc1)c1nc(-c2ccc(F)c(F)c2)no1
InChIInChI=1S/C15H11F2N3O/c16-11-7-6-10(8-12(11)17)14-19-15(21-20-14)13(18)9-4-2-1-3-5-9/h1-8,13H,18H2/t13-/m0/s1
InChIKeyOANJQBFBTJKXQS-ZDUSSCGKSA-N
MW287.27 g/mol
LogP3.06
Rot. Bonds3

About (S)-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine

(S)-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine (PubChem CID 103832497) has the molecular formula C15H11F2N3O and a molecular weight of 287.27 g/mol. Its IUPAC name is (S)-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine.

Molecular Properties

Compound Name(S)-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
PubChem CID103832497
Molecular FormulaC15H11F2N3O
Molecular Weight287.27 g/mol
Exact Mass287.09
IUPAC Name(S)-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
SMILESN[C@@H](c1ccccc1)c1nc(-c2ccc(F)c(F)c2)no1
InChIInChI=1S/C15H11F2N3O/c16-11-7-6-10(8-12(11)17)14-19-15(21-20-14)13(18)9-4-2-1-3-5-9/h1-8,13H,18H2/t13-/m0/s1
InChIKeyOANJQBFBTJKXQS-ZDUSSCGKSA-N
XLogP3.06
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(R)-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 29288002
4-[5-[amino(phenyl)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
CID 136888836
[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-thiophen-2-ylmethanamine
CID 115284912
(1R)-1-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 104901533
(R)-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 93025431
(R)-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 106847418
[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 66425589
(1R)-1-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 103832498
(S)-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 104898630
cyclohexyl-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 61015748
(1R)-1-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 104909386
phenyl-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methanamine
CID 43109480

Frequently Asked Questions

What is the IUPAC name of (S)-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine?
The IUPAC name of (S)-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine (CID 103832497) is (S)-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine.
What is the SMILES notation for (S)-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine?
The canonical SMILES for (S)-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine is N[C@@H](c1ccccc1)c1nc(-c2ccc(F)c(F)c2)no1.
What is the InChIKey of (S)-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine?
The InChIKey is OANJQBFBTJKXQS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H11F2N3O/c16-11-7-6-10(8-12(11)17)14-19-15(21-20-14)13(18)9-4-2-1-3-5-9/h1-8,13H,18H2/t13-/m0/s1.
What are the key properties of (S)-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine?
(S)-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine has a molecular weight of 287.27 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine is sourced from PubChem (CID 103832497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).