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

C12H13ClFN3O — CID 106394868

IUPAC1-(3-chloro-4-fluorophenyl)-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]ethanamine
SMILESCC(NCCc1ncno1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H13ClFN3O/c1-8(9-2-3-11(14)10(13)6-9)15-5-4-12-16-7-17-18-12/h2-3,6-8,15H,4-5H2,1H3
InChIKeyYRPBBUDEMYNJEH-UHFFFAOYSA-N
MW269.71 g/mol
LogP2.76
Rot. Bonds5

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

1-(3-chloro-4-fluorophenyl)-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]ethanamine (PubChem CID 106394868) has the molecular formula C12H13ClFN3O and a molecular weight of 269.71 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]ethanamine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]ethanamine
PubChem CID106394868
Molecular FormulaC12H13ClFN3O
Molecular Weight269.71 g/mol
Exact Mass269.07
IUPAC Name1-(3-chloro-4-fluorophenyl)-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]ethanamine
SMILESCC(NCCc1ncno1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H13ClFN3O/c1-8(9-2-3-11(14)10(13)6-9)15-5-4-12-16-7-17-18-12/h2-3,6-8,15H,4-5H2,1H3
InChIKeyYRPBBUDEMYNJEH-UHFFFAOYSA-N
XLogP2.76
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 ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,6-difluorophenyl)-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]ethanamine
CID 106394173
3-[1-[2-(1,2,4-oxadiazol-5-yl)ethylamino]ethyl]phenol
CID 114183269
N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1-pyridin-4-ylethanamine
CID 106394975
1-(3-chloro-4-fluorophenyl)-N-[2-(1,3-thiazol-2-yl)ethyl]ethanamine
CID 63242017
1-(2,3-dichlorophenyl)-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]ethanamine
CID 114183185
N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64517608
3-[1-(3-chloro-4-fluorophenyl)ethylamino]propanenitrile
CID 43207707
1-(3-chloro-4-fluorophenyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]ethanamine
CID 113350594
1-(3-chloro-4-fluorophenyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
CID 54903560
1-(3-chloro-4-fluorophenyl)-N-(2-ethoxyethyl)ethanamine
CID 43590710
1-[1-(3-chloro-4-fluorophenyl)ethylamino]pentan-3-ol
CID 113262788
1-(4-chloro-3-fluorophenyl)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]ethanamine
CID 103901634

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]ethanamine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]ethanamine (CID 106394868) is 1-(3-chloro-4-fluorophenyl)-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]ethanamine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]ethanamine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]ethanamine is CC(NCCc1ncno1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]ethanamine?
The InChIKey is YRPBBUDEMYNJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3O/c1-8(9-2-3-11(14)10(13)6-9)15-5-4-12-16-7-17-18-12/h2-3,6-8,15H,4-5H2,1H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]ethanamine?
1-(3-chloro-4-fluorophenyl)-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]ethanamine has a molecular weight of 269.71 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]ethanamine is sourced from PubChem (CID 106394868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).