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

C11H11ClFN3O — CID 82879699

IUPAC2-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
SMILESCNCCc1noc(-c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C11H11ClFN3O/c1-14-5-4-10-15-11(17-16-10)7-2-3-9(13)8(12)6-7/h2-3,6,14H,4-5H2,1H3
InChIKeyFSFLGIGPDACMNF-UHFFFAOYSA-N
MW255.68 g/mol
LogP2.29
Rot. Bonds4

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

2-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine (PubChem CID 82879699) has the molecular formula C11H11ClFN3O and a molecular weight of 255.68 g/mol. Its IUPAC name is 2-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
PubChem CID82879699
Molecular FormulaC11H11ClFN3O
Molecular Weight255.68 g/mol
Exact Mass255.06
IUPAC Name2-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
SMILESCNCCc1noc(-c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C11H11ClFN3O/c1-14-5-4-10-15-11(17-16-10)7-2-3-9(13)8(12)6-7/h2-3,6,14H,4-5H2,1H3
InChIKeyFSFLGIGPDACMNF-UHFFFAOYSA-N
XLogP2.29
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 ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 25220755
3-(bromomethyl)-5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazole
CID 130536141
2-[5-(4-chloro-2,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 82773184
3-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-1-amine
CID 115079419
1-[5-(4-chloro-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine
CID 104879923
2-[5-(4-bromophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 62343277
2-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 62342099
3-bromo-5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazole
CID 112571789
N-methyl-2-[5-(2,3,4-trifluorophenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 79755402
N-methyl-2-[5-(2-methyl-4-pyridinyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 106754029
2-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 12551367
2-[5-(3,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 61336064

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine?
The IUPAC name of 2-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine (CID 82879699) is 2-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine.
What is the SMILES notation for 2-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine?
The canonical SMILES for 2-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine is CNCCc1noc(-c2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 2-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine?
The InChIKey is FSFLGIGPDACMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN3O/c1-14-5-4-10-15-11(17-16-10)7-2-3-9(13)8(12)6-7/h2-3,6,14H,4-5H2,1H3.
What are the key properties of 2-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine?
2-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine has a molecular weight of 255.68 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine is sourced from PubChem (CID 82879699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).