1-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine

C13H15ClFN3O — CID 63350444

IUPAC1-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
SMILESCCNC(C)c1nc(Cc2c(F)cccc2Cl)no1
InChIInChI=1S/C13H15ClFN3O/c1-3-16-8(2)13-17-12(18-19-13)7-9-10(14)5-4-6-11(9)15/h4-6,8,16H,3,7H2,1-2H3
InChIKeyKFYJGDQWUWHHTF-UHFFFAOYSA-N
MW283.73 g/mol
LogP3.12
Rot. Bonds5

About 1-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine

1-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine (PubChem CID 63350444) has the molecular formula C13H15ClFN3O and a molecular weight of 283.73 g/mol. Its IUPAC name is 1-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
PubChem CID63350444
Molecular FormulaC13H15ClFN3O
Molecular Weight283.73 g/mol
Exact Mass283.09
IUPAC Name1-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
SMILESCCNC(C)c1nc(Cc2c(F)cccc2Cl)no1
InChIInChI=1S/C13H15ClFN3O/c1-3-16-8(2)13-17-12(18-19-13)7-9-10(14)5-4-6-11(9)15/h4-6,8,16H,3,7H2,1-2H3
InChIKeyKFYJGDQWUWHHTF-UHFFFAOYSA-N
XLogP3.12
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.73
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
N-[[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 63022131
3-amino-3-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 63024375
1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 82802562
N-[[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 63758295
1-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 63350532
N-[[5-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]ethanamine
CID 62342950
3-[(2-chloro-6-fluorophenyl)methyl]-5-[(R)-cyclohexyl(phenyl)methyl]-1,2,4-oxadiazole
CID 41353965
3-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80540106
1-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
CID 63349046
(1R)-1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 104901558
2-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 79798327

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine?
The IUPAC name of 1-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine (CID 63350444) is 1-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine.
What is the SMILES notation for 1-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine?
The canonical SMILES for 1-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine is CCNC(C)c1nc(Cc2c(F)cccc2Cl)no1.
What is the InChIKey of 1-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine?
The InChIKey is KFYJGDQWUWHHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3O/c1-3-16-8(2)13-17-12(18-19-13)7-9-10(14)5-4-6-11(9)15/h4-6,8,16H,3,7H2,1-2H3.
What are the key properties of 1-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine?
1-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine has a molecular weight of 283.73 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine is sourced from PubChem (CID 63350444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).