(1S)-2-amino-1-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanol

C11H11F2N3O2 — CID 107836774

IUPAC(1S)-2-amino-1-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanol
SMILESNC[C@H](O)c1nc(Cc2cc(F)cc(F)c2)no1
InChIInChI=1S/C11H11F2N3O2/c12-7-1-6(2-8(13)4-7)3-10-15-11(18-16-10)9(17)5-14/h1-2,4,9,17H,3,5,14H2/t9-/m0/s1
InChIKeyJOEYPOKZFOFXKC-VIFPVBQESA-N
MW255.22 g/mol
LogP0.93
Rot. Bonds4

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

(1S)-2-amino-1-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanol (PubChem CID 107836774) has the molecular formula C11H11F2N3O2 and a molecular weight of 255.22 g/mol. Its IUPAC name is (1S)-2-amino-1-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanol.

Molecular Properties

Compound Name(1S)-2-amino-1-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanol
PubChem CID107836774
Molecular FormulaC11H11F2N3O2
Molecular Weight255.22 g/mol
Exact Mass255.08
IUPAC Name(1S)-2-amino-1-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanol
SMILESNC[C@H](O)c1nc(Cc2cc(F)cc(F)c2)no1
InChIInChI=1S/C11H11F2N3O2/c12-7-1-6(2-8(13)4-7)3-10-15-11(18-16-10)9(17)5-14/h1-2,4,9,17H,3,5,14H2/t9-/m0/s1
InChIKeyJOEYPOKZFOFXKC-VIFPVBQESA-N
XLogP0.93
TPSA85.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.22
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-amino-1-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 61496533
(1S)-2-amino-1-[3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 114006968
5-(1-chloroethyl)-3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazole
CID 54959267
3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-ol
CID 63349816
3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 63350013
2-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 63560275
1-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxypropan-1-amine
CID 62478079
2-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 54959365
[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-thiophen-2-ylmethanamine
CID 115284923
3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrazin-2-amine
CID 63260255
2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 65222625
[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-phenylmethanol
CID 63846811

Frequently Asked Questions

What is the IUPAC name of (1S)-2-amino-1-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanol?
The IUPAC name of (1S)-2-amino-1-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanol (CID 107836774) is (1S)-2-amino-1-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanol.
What is the SMILES notation for (1S)-2-amino-1-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanol?
The canonical SMILES for (1S)-2-amino-1-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanol is NC[C@H](O)c1nc(Cc2cc(F)cc(F)c2)no1.
What is the InChIKey of (1S)-2-amino-1-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanol?
The InChIKey is JOEYPOKZFOFXKC-VIFPVBQESA-N. The full InChI is InChI=1S/C11H11F2N3O2/c12-7-1-6(2-8(13)4-7)3-10-15-11(18-16-10)9(17)5-14/h1-2,4,9,17H,3,5,14H2/t9-/m0/s1.
What are the key properties of (1S)-2-amino-1-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanol?
(1S)-2-amino-1-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanol has a molecular weight of 255.22 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-amino-1-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanol is sourced from PubChem (CID 107836774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).