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

C13H15ClFN3O2 — CID 103157675

IUPAC3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methoxypropan-1-amine
SMILESCOC(CN)Cc1nc(Cc2ccc(F)cc2Cl)no1
InChIInChI=1S/C13H15ClFN3O2/c1-19-10(7-16)6-13-17-12(18-20-13)4-8-2-3-9(15)5-11(8)14/h2-3,5,10H,4,6-7,16H2,1H3
InChIKeyILAFKHLXMKBLIJ-UHFFFAOYSA-N
MW299.73 g/mol
LogP1.97
Rot. Bonds6

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

3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methoxypropan-1-amine (PubChem CID 103157675) has the molecular formula C13H15ClFN3O2 and a molecular weight of 299.73 g/mol. Its IUPAC name is 3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methoxypropan-1-amine.

Molecular Properties

Compound Name3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methoxypropan-1-amine
PubChem CID103157675
Molecular FormulaC13H15ClFN3O2
Molecular Weight299.73 g/mol
Exact Mass299.08
IUPAC Name3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methoxypropan-1-amine
SMILESCOC(CN)Cc1nc(Cc2ccc(F)cc2Cl)no1
InChIInChI=1S/C13H15ClFN3O2/c1-19-10(7-16)6-13-17-12(18-20-13)4-8-2-3-9(15)5-11(8)14/h2-3,5,10H,4,6-7,16H2,1H3
InChIKeyILAFKHLXMKBLIJ-UHFFFAOYSA-N
XLogP1.97
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.73
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methoxypropan-1-amine
CID 107280250
3-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methoxypropan-1-amine
CID 103157784
2-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
CID 63034936
4-[[5-(3-amino-2-methoxypropyl)-1,2,4-oxadiazol-3-yl]methyl]phenol
CID 103157533
1-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one
CID 63344871
3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 63035433
4-[[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-2-amine
CID 63034928
3-[(2-chloro-4-fluorophenyl)methyl]-5-[(3-methylazetidin-3-yl)oxymethyl]-1,2,4-oxadiazole
CID 102655449
3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,3-dimethylbutan-2-amine
CID 65261818
3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methoxypropan-1-amine
CID 103157591
3-[(2-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-1,2,4-oxadiazol-5-amine
CID 63036885
1-[1-[[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]ethanol
CID 136573702

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methoxypropan-1-amine?
The IUPAC name of 3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methoxypropan-1-amine (CID 103157675) is 3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methoxypropan-1-amine.
What is the SMILES notation for 3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methoxypropan-1-amine?
The canonical SMILES for 3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methoxypropan-1-amine is COC(CN)Cc1nc(Cc2ccc(F)cc2Cl)no1.
What is the InChIKey of 3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methoxypropan-1-amine?
The InChIKey is ILAFKHLXMKBLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3O2/c1-19-10(7-16)6-13-17-12(18-20-13)4-8-2-3-9(15)5-11(8)14/h2-3,5,10H,4,6-7,16H2,1H3.
What are the key properties of 3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methoxypropan-1-amine?
3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methoxypropan-1-amine has a molecular weight of 299.73 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methoxypropan-1-amine is sourced from PubChem (CID 103157675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).