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

C15H19ClFN3O — CID 63350475

IUPAC1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpentan-2-amine
SMILESCCCC(Cc1nc(-c2ccc(F)c(Cl)c2)no1)NCC
InChIInChI=1S/C15H19ClFN3O/c1-3-5-11(18-4-2)9-14-19-15(20-21-14)10-6-7-13(17)12(16)8-10/h6-8,11,18H,3-5,9H2,1-2H3
InChIKeyIFVDYJVQZCJPEZ-UHFFFAOYSA-N
MW311.79 g/mol
LogP3.85
Rot. Bonds7

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

1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpentan-2-amine (PubChem CID 63350475) has the molecular formula C15H19ClFN3O and a molecular weight of 311.79 g/mol. Its IUPAC name is 1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpentan-2-amine.

Molecular Properties

Compound Name1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpentan-2-amine
PubChem CID63350475
Molecular FormulaC15H19ClFN3O
Molecular Weight311.79 g/mol
Exact Mass311.12
IUPAC Name1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpentan-2-amine
SMILESCCCC(Cc1nc(-c2ccc(F)c(Cl)c2)no1)NCC
InChIInChI=1S/C15H19ClFN3O/c1-3-5-11(18-4-2)9-14-19-15(20-21-14)10-6-7-13(17)12(16)8-10/h6-8,11,18H,3-5,9H2,1-2H3
InChIKeyIFVDYJVQZCJPEZ-UHFFFAOYSA-N
XLogP3.85
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine
CID 81492195
1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 63350389
1-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpentan-2-amine
CID 66425105
N-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 63094288
1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 63093086
1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 63347983
N-ethyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63350714
N-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 55241131
1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethyl-3-methoxypropan-2-amine
CID 63347697
N-ethyl-1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 104790991
1-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 63350300
1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 81491862

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpentan-2-amine?
The IUPAC name of 1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpentan-2-amine (CID 63350475) is 1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpentan-2-amine.
What is the SMILES notation for 1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpentan-2-amine?
The canonical SMILES for 1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpentan-2-amine is CCCC(Cc1nc(-c2ccc(F)c(Cl)c2)no1)NCC.
What is the InChIKey of 1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpentan-2-amine?
The InChIKey is IFVDYJVQZCJPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFN3O/c1-3-5-11(18-4-2)9-14-19-15(20-21-14)10-6-7-13(17)12(16)8-10/h6-8,11,18H,3-5,9H2,1-2H3.
What are the key properties of 1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpentan-2-amine?
1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpentan-2-amine has a molecular weight of 311.79 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpentan-2-amine is sourced from PubChem (CID 63350475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).