1-(2,4-dichlorophenyl)-N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine

C18H15Cl2F2N3O2 — CID 78817755

IUPAC1-(2,4-dichlorophenyl)-N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine
SMILESCC(NCc1nc(-c2ccccc2OC(F)F)no1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H15Cl2F2N3O2/c1-10(12-7-6-11(19)8-14(12)20)23-9-16-24-17(25-27-16)13-4-2-3-5-15(13)26-18(21)22/h2-8,10,18,23H,9H2,1H3
InChIKeyGHPSBLJOLYIREG-UHFFFAOYSA-N
MW414.24 g/mol
LogP5.50
Rot. Bonds7

About 1-(2,4-dichlorophenyl)-N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine

1-(2,4-dichlorophenyl)-N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine (PubChem CID 78817755) has the molecular formula C18H15Cl2F2N3O2 and a molecular weight of 414.24 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine
PubChem CID78817755
Molecular FormulaC18H15Cl2F2N3O2
Molecular Weight414.24 g/mol
Exact Mass413.05
IUPAC Name1-(2,4-dichlorophenyl)-N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine
SMILESCC(NCc1nc(-c2ccccc2OC(F)F)no1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H15Cl2F2N3O2/c1-10(12-7-6-11(19)8-14(12)20)23-9-16-24-17(25-27-16)13-4-2-3-5-15(13)26-18(21)22/h2-8,10,18,23H,9H2,1H3
InChIKeyGHPSBLJOLYIREG-UHFFFAOYSA-N
XLogP5.50
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.24
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,4-dichlorophenyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
CID 60719365
N-[[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
CID 106818714
(1S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2,4-difluorophenyl)ethanamine
CID 8688209
N-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
CID 62716626
N-[(4-chlorophenyl)methyl]-N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine
CID 78899478
1-(2-chlorophenyl)-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
CID 78836003
1-(2,4-dichlorophenyl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]ethanamine
CID 60719338
(1R)-1-(2-chlorophenyl)-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
CID 95156109
N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 115279651
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-fluorophenoxy)butanamide
CID 50874934
N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(4-fluorophenyl)-1-phenylmethanamine
CID 60537327
(2R)-2-(2-chlorophenoxy)-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 97267412

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The IUPAC name of 1-(2,4-dichlorophenyl)-N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine (CID 78817755) is 1-(2,4-dichlorophenyl)-N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The canonical SMILES for 1-(2,4-dichlorophenyl)-N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine is CC(NCc1nc(-c2ccccc2OC(F)F)no1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)-N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The InChIKey is GHPSBLJOLYIREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2F2N3O2/c1-10(12-7-6-11(19)8-14(12)20)23-9-16-24-17(25-27-16)13-4-2-3-5-15(13)26-18(21)22/h2-8,10,18,23H,9H2,1H3.
What are the key properties of 1-(2,4-dichlorophenyl)-N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
1-(2,4-dichlorophenyl)-N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine has a molecular weight of 414.24 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 78817755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).