N-[[3-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine

C13H16FN3O3 — CID 120893530

IUPACN-[[3-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1nc(COc2ccccc2F)no1
InChIInChI=1S/C13H16FN3O3/c1-18-7-6-15-8-13-16-12(17-20-13)9-19-11-5-3-2-4-10(11)14/h2-5,15H,6-9H2,1H3
InChIKeyHGERBSFULRGBRB-UHFFFAOYSA-N
MW281.29 g/mol
LogP1.52
Rot. Bonds8

About N-[[3-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine

N-[[3-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine (PubChem CID 120893530) has the molecular formula C13H16FN3O3 and a molecular weight of 281.29 g/mol. Its IUPAC name is N-[[3-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[3-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine
PubChem CID120893530
Molecular FormulaC13H16FN3O3
Molecular Weight281.29 g/mol
Exact Mass281.12
IUPAC NameN-[[3-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1nc(COc2ccccc2F)no1
InChIInChI=1S/C13H16FN3O3/c1-18-7-6-15-8-13-16-12(17-20-13)9-19-11-5-3-2-4-10(11)14/h2-5,15H,6-9H2,1H3
InChIKeyHGERBSFULRGBRB-UHFFFAOYSA-N
XLogP1.52
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine
CID 120893585
2-methoxy-N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine;hydrochloride
CID 119947767
5-[(2-fluorophenoxy)methyl]-3-propyl-1,2,4-oxadiazole
CID 60731170
N-[[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine
CID 63758469
5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazole
CID 91650127
N-[[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]-2-methoxyethanamine
CID 63063586
N-[[2-chloro-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]-2-methoxyethanamine
CID 114320143
N-[[2-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methoxyethanamine
CID 4720382
2-methoxy-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
CID 60646666
N-[[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine
CID 64769762
N-[[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-3-fluorophenyl]methyl]propan-1-amine
CID 107687320
2-methoxy-N-[[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 66066618

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[3-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine (CID 120893530) is N-[[3-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[3-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[3-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine is COCCNCc1nc(COc2ccccc2F)no1.
What is the InChIKey of N-[[3-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine?
The InChIKey is HGERBSFULRGBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O3/c1-18-7-6-15-8-13-16-12(17-20-13)9-19-11-5-3-2-4-10(11)14/h2-5,15H,6-9H2,1H3.
What are the key properties of N-[[3-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine?
N-[[3-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine has a molecular weight of 281.29 g/mol, XLogP of 1.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 120893530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).