N-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]aniline

C13H14F3N3O2 — CID 103145890

IUPACN-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESFC(F)(F)COCCc1noc(CNc2ccccc2)n1
InChIInChI=1S/C13H14F3N3O2/c14-13(15,16)9-20-7-6-11-18-12(21-19-11)8-17-10-4-2-1-3-5-10/h1-5,17H,6-9H2
InChIKeyNSOVSMZSXLILAN-UHFFFAOYSA-N
MW301.27 g/mol
LogP2.80
Rot. Bonds7

About N-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]aniline

N-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]aniline (PubChem CID 103145890) has the molecular formula C13H14F3N3O2 and a molecular weight of 301.27 g/mol. Its IUPAC name is N-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]aniline.

Molecular Properties

Compound NameN-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
PubChem CID103145890
Molecular FormulaC13H14F3N3O2
Molecular Weight301.27 g/mol
Exact Mass301.10
IUPAC NameN-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESFC(F)(F)COCCc1noc(CNc2ccccc2)n1
InChIInChI=1S/C13H14F3N3O2/c14-13(15,16)9-20-7-6-11-18-12(21-19-11)8-17-10-4-2-1-3-5-10/h1-5,17H,6-9H2
InChIKeyNSOVSMZSXLILAN-UHFFFAOYSA-N
XLogP2.80
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 79955022
N-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 103145886
N-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 61385000
2-methyl-N-[2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine
CID 103145894
N-[3-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]propyl]aniline
CID 106814680
N-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 113291071
4-[[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methylamino]phenol
CID 102926821
4-chloro-N-[[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 106814591
N-methyl-3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 103145917
4-chloro-N-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 103146434
3,3-dimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 103150964
N-[[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 65130461

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]aniline?
The IUPAC name of N-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]aniline (CID 103145890) is N-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]aniline.
What is the SMILES notation for N-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]aniline?
The canonical SMILES for N-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]aniline is FC(F)(F)COCCc1noc(CNc2ccccc2)n1.
What is the InChIKey of N-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]aniline?
The InChIKey is NSOVSMZSXLILAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O2/c14-13(15,16)9-20-7-6-11-18-12(21-19-11)8-17-10-4-2-1-3-5-10/h1-5,17H,6-9H2.
What are the key properties of N-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]aniline?
N-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]aniline has a molecular weight of 301.27 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]aniline is sourced from PubChem (CID 103145890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).