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

C13H15ClFN3O — CID 63034936

IUPAC2-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
SMILESCCNCCc1nc(Cc2ccc(F)cc2Cl)no1
InChIInChI=1S/C13H15ClFN3O/c1-2-16-6-5-13-17-12(18-19-13)7-9-3-4-10(15)8-11(9)14/h3-4,8,16H,2,5-7H2,1H3
InChIKeySCYOAKXYEJREGF-UHFFFAOYSA-N
MW283.73 g/mol
LogP2.60
Rot. Bonds6

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

2-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine (PubChem CID 63034936) has the molecular formula C13H15ClFN3O and a molecular weight of 283.73 g/mol. Its IUPAC name is 2-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine.

Molecular Properties

Compound Name2-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
PubChem CID63034936
Molecular FormulaC13H15ClFN3O
Molecular Weight283.73 g/mol
Exact Mass283.09
IUPAC Name2-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
SMILESCCNCCc1nc(Cc2ccc(F)cc2Cl)no1
InChIInChI=1S/C13H15ClFN3O/c1-2-16-6-5-13-17-12(18-19-13)7-9-3-4-10(15)8-11(9)14/h3-4,8,16H,2,5-7H2,1H3
InChIKeySCYOAKXYEJREGF-UHFFFAOYSA-N
XLogP2.60
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.73
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
CID 62328475
3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 63035433
1-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one
CID 63344871
3-[(2-chloro-4-fluorophenyl)methyl]-5-[(3-methylazetidin-3-yl)oxymethyl]-1,2,4-oxadiazole
CID 102655449
3-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 43452580
3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methoxypropan-1-amine
CID 103157675
3-[(2-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-1,2,4-oxadiazol-5-amine
CID 63036885
4-[[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-2-amine
CID 63034928
3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,3-dimethylbutan-2-amine
CID 65261818
4-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 63350438
3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 62944820
3-[3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile
CID 106525512

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine?
The IUPAC name of 2-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine (CID 63034936) is 2-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine.
What is the SMILES notation for 2-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine?
The canonical SMILES for 2-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine is CCNCCc1nc(Cc2ccc(F)cc2Cl)no1.
What is the InChIKey of 2-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine?
The InChIKey is SCYOAKXYEJREGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3O/c1-2-16-6-5-13-17-12(18-19-13)7-9-3-4-10(15)8-11(9)14/h3-4,8,16H,2,5-7H2,1H3.
What are the key properties of 2-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine?
2-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine has a molecular weight of 283.73 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine is sourced from PubChem (CID 63034936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).