3-amino-3-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-ol

C12H13ClFN3O2 — CID 63024375

IUPAC3-amino-3-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-ol
SMILESNC(CCO)c1nc(Cc2c(F)cccc2Cl)no1
InChIInChI=1S/C12H13ClFN3O2/c13-8-2-1-3-9(14)7(8)6-11-16-12(19-17-11)10(15)4-5-18/h1-3,10,18H,4-6,15H2
InChIKeyPAAFWBXFKOHPQB-UHFFFAOYSA-N
MW285.71 g/mol
LogP1.84
Rot. Bonds5

About 3-amino-3-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-ol

3-amino-3-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-ol (PubChem CID 63024375) has the molecular formula C12H13ClFN3O2 and a molecular weight of 285.71 g/mol. Its IUPAC name is 3-amino-3-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-ol.

Molecular Properties

Compound Name3-amino-3-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-ol
PubChem CID63024375
Molecular FormulaC12H13ClFN3O2
Molecular Weight285.71 g/mol
Exact Mass285.07
IUPAC Name3-amino-3-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-ol
SMILESNC(CCO)c1nc(Cc2c(F)cccc2Cl)no1
InChIInChI=1S/C12H13ClFN3O2/c13-8-2-1-3-9(14)7(8)6-11-16-12(19-17-11)10(15)4-5-18/h1-3,10,18H,4-6,15H2
InChIKeyPAAFWBXFKOHPQB-UHFFFAOYSA-N
XLogP1.84
TPSA85.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.71
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-1-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 104880512
1-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
CID 63350444
3-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80540106
(1R)-1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 104901558
4-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,2,5-oxadiazol-3-amine
CID 63024030
3-amino-3-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 61229704
N-[[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 63022131
3-[(2-chloro-6-fluorophenyl)methyl]-5-[(R)-cyclohexyl(phenyl)methyl]-1,2,4-oxadiazole
CID 41353965
1-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxypropan-1-amine
CID 62478080
1-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 63021786
2-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 79798327
N-[[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 63758295

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-ol?
The IUPAC name of 3-amino-3-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-ol (CID 63024375) is 3-amino-3-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-ol.
What is the SMILES notation for 3-amino-3-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-ol?
The canonical SMILES for 3-amino-3-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-ol is NC(CCO)c1nc(Cc2c(F)cccc2Cl)no1.
What is the InChIKey of 3-amino-3-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-ol?
The InChIKey is PAAFWBXFKOHPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3O2/c13-8-2-1-3-9(14)7(8)6-11-16-12(19-17-11)10(15)4-5-18/h1-3,10,18H,4-6,15H2.
What are the key properties of 3-amino-3-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-ol?
3-amino-3-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-ol has a molecular weight of 285.71 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-ol is sourced from PubChem (CID 63024375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).