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

C12H13ClFN3O — CID 63022131

IUPACN-[[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine
SMILESCCNCc1nc(Cc2c(F)cccc2Cl)no1
InChIInChI=1S/C12H13ClFN3O/c1-2-15-7-12-16-11(17-18-12)6-8-9(13)4-3-5-10(8)14/h3-5,15H,2,6-7H2,1H3
InChIKeyIDGLVZVKMQOOIC-UHFFFAOYSA-N
MW269.71 g/mol
LogP2.56
Rot. Bonds5

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

N-[[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine (PubChem CID 63022131) has the molecular formula C12H13ClFN3O and a molecular weight of 269.71 g/mol. Its IUPAC name is N-[[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine
PubChem CID63022131
Molecular FormulaC12H13ClFN3O
Molecular Weight269.71 g/mol
Exact Mass269.07
IUPAC NameN-[[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine
SMILESCCNCc1nc(Cc2c(F)cccc2Cl)no1
InChIInChI=1S/C12H13ClFN3O/c1-2-15-7-12-16-11(17-18-12)6-8-9(13)4-3-5-10(8)14/h3-5,15H,2,6-7H2,1H3
InChIKeyIDGLVZVKMQOOIC-UHFFFAOYSA-N
XLogP2.56
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.71
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The IUPAC name of N-[[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine (CID 63022131) is N-[[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine.
What is the SMILES notation for N-[[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The canonical SMILES for N-[[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine is CCNCc1nc(Cc2c(F)cccc2Cl)no1.
What is the InChIKey of N-[[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The InChIKey is IDGLVZVKMQOOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3O/c1-2-15-7-12-16-11(17-18-12)6-8-9(13)4-3-5-10(8)14/h3-5,15H,2,6-7H2,1H3.
What are the key properties of N-[[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
N-[[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine has a molecular weight of 269.71 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 63022131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).