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

C12H13ClFN3O2 — CID 63757774

IUPACN-[[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1nc(-c2ccc(F)cc2Cl)no1
InChIInChI=1S/C12H13ClFN3O2/c1-18-5-4-15-7-11-16-12(17-19-11)9-3-2-8(14)6-10(9)13/h2-3,6,15H,4-5,7H2,1H3
InChIKeyJURJJRYMOUXHBV-UHFFFAOYSA-N
MW285.71 g/mol
LogP2.27
Rot. Bonds6

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

N-[[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine (PubChem CID 63757774) has the molecular formula C12H13ClFN3O2 and a molecular weight of 285.71 g/mol. Its IUPAC name is N-[[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine
PubChem CID63757774
Molecular FormulaC12H13ClFN3O2
Molecular Weight285.71 g/mol
Exact Mass285.07
IUPAC NameN-[[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1nc(-c2ccc(F)cc2Cl)no1
InChIInChI=1S/C12H13ClFN3O2/c1-18-5-4-15-7-11-16-12(17-19-11)9-3-2-8(14)6-10(9)13/h2-3,6,15H,4-5,7H2,1H3
InChIKeyJURJJRYMOUXHBV-UHFFFAOYSA-N
XLogP2.27
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.71
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine
CID 63757605
2-methoxy-N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine;hydrochloride
CID 119947767
3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 62944820
N-[[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine
CID 79786407
4-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 63350438
2-methoxy-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
CID 60646666
3-(2-chloro-4-fluorophenyl)-5-(3-chloropropyl)-1,2,4-oxadiazole
CID 62945973
5-chloro-3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazole
CID 62944891
2-methoxy-N-[(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
CID 63771663
1-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N,3,3-trimethylbutan-2-amine
CID 63350302
5-but-3-ynyl-3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazole
CID 121002827
N-[[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine
CID 63758469

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine (CID 63757774) is N-[[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine is COCCNCc1nc(-c2ccc(F)cc2Cl)no1.
What is the InChIKey of N-[[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine?
The InChIKey is JURJJRYMOUXHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3O2/c1-18-5-4-15-7-11-16-12(17-19-11)9-3-2-8(14)6-10(9)13/h2-3,6,15H,4-5,7H2,1H3.
What are the key properties of N-[[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine?
N-[[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine has a molecular weight of 285.71 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 63757774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).