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

C11H11ClFN3O — CID 104879940

IUPACN-[[5-(4-chloro-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine
SMILESCCNCc1noc(-c2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C11H11ClFN3O/c1-2-14-6-10-15-11(17-16-10)7-3-4-8(12)9(13)5-7/h3-5,14H,2,6H2,1H3
InChIKeyURIOSPNJLRMNAC-UHFFFAOYSA-N
MW255.68 g/mol
LogP2.64
Rot. Bonds4

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

N-[[5-(4-chloro-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine (PubChem CID 104879940) has the molecular formula C11H11ClFN3O and a molecular weight of 255.68 g/mol. Its IUPAC name is N-[[5-(4-chloro-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-(4-chloro-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine
PubChem CID104879940
Molecular FormulaC11H11ClFN3O
Molecular Weight255.68 g/mol
Exact Mass255.06
IUPAC NameN-[[5-(4-chloro-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine
SMILESCCNCc1noc(-c2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C11H11ClFN3O/c1-2-14-6-10-15-11(17-16-10)7-3-4-8(12)9(13)5-7/h3-5,14H,2,6H2,1H3
InChIKeyURIOSPNJLRMNAC-UHFFFAOYSA-N
XLogP2.64
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.68
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(4-chloro-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine
CID 104879923
N-[[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine
CID 62342943
5-(4-chloro-3-fluorophenyl)-3-(methoxymethyl)-1,2,4-oxadiazole
CID 84593426
N-[[5-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine
CID 62341977
N-[[5-(4-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine
CID 62344158
N-[[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine
CID 62341778
3-(1-chloroethyl)-5-(4-chloro-3-fluorophenyl)-1,2,4-oxadiazole
CID 107989150
[5-(3,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]methanol
CID 2726656
2-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 82879699
N-[[5-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
CID 107992758
N-[[5-(2-fluoro-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine
CID 62341381
N-[[5-(3-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine
CID 62921190

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-chloro-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine?
The IUPAC name of N-[[5-(4-chloro-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine (CID 104879940) is N-[[5-(4-chloro-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-(4-chloro-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-(4-chloro-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine is CCNCc1noc(-c2ccc(Cl)c(F)c2)n1.
What is the InChIKey of N-[[5-(4-chloro-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine?
The InChIKey is URIOSPNJLRMNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN3O/c1-2-14-6-10-15-11(17-16-10)7-3-4-8(12)9(13)5-7/h3-5,14H,2,6H2,1H3.
What are the key properties of N-[[5-(4-chloro-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine?
N-[[5-(4-chloro-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine has a molecular weight of 255.68 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-chloro-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine is sourced from PubChem (CID 104879940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).