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

C11H8Cl2F3N3O — CID 81492751

IUPACN-[[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine
SMILESFC(F)(F)CNCc1nc(-c2ccc(Cl)c(Cl)c2)no1
InChIInChI=1S/C11H8Cl2F3N3O/c12-7-2-1-6(3-8(7)13)10-18-9(20-19-10)4-17-5-11(14,15)16/h1-3,17H,4-5H2
InChIKeyXKAZUYQMMOXVLN-UHFFFAOYSA-N
MW326.11 g/mol
LogP3.70
Rot. Bonds4

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

N-[[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine (PubChem CID 81492751) has the molecular formula C11H8Cl2F3N3O and a molecular weight of 326.11 g/mol. Its IUPAC name is N-[[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine
PubChem CID81492751
Molecular FormulaC11H8Cl2F3N3O
Molecular Weight326.11 g/mol
Exact Mass325.00
IUPAC NameN-[[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine
SMILESFC(F)(F)CNCc1nc(-c2ccc(Cl)c(Cl)c2)no1
InChIInChI=1S/C11H8Cl2F3N3O/c12-7-2-1-6(3-8(7)13)10-18-9(20-19-10)4-17-5-11(14,15)16/h1-3,17H,4-5H2
InChIKeyXKAZUYQMMOXVLN-UHFFFAOYSA-N
XLogP3.70
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.11
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine
CID 79258933
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine
CID 78914813
N-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 63094288
N-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 55241131
2,2,2-trifluoro-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 78914987
N-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine
CID 79258771
1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 81491862
1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 81492497
[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl thiocyanate
CID 91320388
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methylbut-3-en-2-ol
CID 24714972
1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine
CID 81492195
3,4-dichloro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 112771036

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-[[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine (CID 81492751) is N-[[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine is FC(F)(F)CNCc1nc(-c2ccc(Cl)c(Cl)c2)no1.
What is the InChIKey of N-[[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine?
The InChIKey is XKAZUYQMMOXVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2F3N3O/c12-7-2-1-6(3-8(7)13)10-18-9(20-19-10)4-17-5-11(14,15)16/h1-3,17H,4-5H2.
What are the key properties of N-[[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine?
N-[[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine has a molecular weight of 326.11 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 81492751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).