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

C12H13ClFN3O — CID 62342950

IUPACN-[[5-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]ethanamine
SMILESCCNCc1noc(Cc2c(F)cccc2Cl)n1
InChIInChI=1S/C12H13ClFN3O/c1-2-15-7-11-16-12(18-17-11)6-8-9(13)4-3-5-10(8)14/h3-5,15H,2,6-7H2,1H3
InChIKeyREVVBJKYXXEZJO-UHFFFAOYSA-N
MW269.71 g/mol
LogP2.56
Rot. Bonds5

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

N-[[5-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]ethanamine (PubChem CID 62342950) has the molecular formula C12H13ClFN3O and a molecular weight of 269.71 g/mol. Its IUPAC name is N-[[5-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]ethanamine
PubChem CID62342950
Molecular FormulaC12H13ClFN3O
Molecular Weight269.71 g/mol
Exact Mass269.07
IUPAC NameN-[[5-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]ethanamine
SMILESCCNCc1noc(Cc2c(F)cccc2Cl)n1
InChIInChI=1S/C12H13ClFN3O/c1-2-15-7-11-16-12(18-17-11)6-8-9(13)4-3-5-10(8)14/h3-5,15H,2,6-7H2,1H3
InChIKeyREVVBJKYXXEZJO-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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Related Compounds

N-[[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 63022131
N-[[5-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine
CID 62341977
N-[[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 63758295
N-[[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]ethanamine
CID 62342165
1-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 63350532
N-[[5-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]ethanamine
CID 62504123
1-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
CID 63350444
5-[(2-chloro-6-fluorophenyl)methyl]-3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
CID 63221648
N-[[5-(4-chloro-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine
CID 104879940
2-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 79798327
2-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine
CID 115430577
N-[(2,6-dichlorophenyl)methyl]ethanamine;hydrochloride
CID 17290765

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]ethanamine?
The IUPAC name of N-[[5-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]ethanamine (CID 62342950) is N-[[5-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]ethanamine is CCNCc1noc(Cc2c(F)cccc2Cl)n1.
What is the InChIKey of N-[[5-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]ethanamine?
The InChIKey is REVVBJKYXXEZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3O/c1-2-15-7-11-16-12(18-17-11)6-8-9(13)4-3-5-10(8)14/h3-5,15H,2,6-7H2,1H3.
What are the key properties of N-[[5-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]ethanamine?
N-[[5-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-3-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-[[5-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]ethanamine is sourced from PubChem (CID 62342950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).