1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1-phenylethanamine

C14H17F2N3O2 — CID 103146221

IUPAC1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1-phenylethanamine
SMILESCC(N)(c1ccccc1)c1nc(CCOCC(F)F)no1
InChIInChI=1S/C14H17F2N3O2/c1-14(17,10-5-3-2-4-6-10)13-18-12(19-21-13)7-8-20-9-11(15)16/h2-6,11H,7-9,17H2,1H3
InChIKeyIPIJBAHJIMVQDW-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.12
Rot. Bonds7

About 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1-phenylethanamine

1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1-phenylethanamine (PubChem CID 103146221) has the molecular formula C14H17F2N3O2 and a molecular weight of 297.31 g/mol. Its IUPAC name is 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1-phenylethanamine.

Molecular Properties

Compound Name1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1-phenylethanamine
PubChem CID103146221
Molecular FormulaC14H17F2N3O2
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1-phenylethanamine
SMILESCC(N)(c1ccccc1)c1nc(CCOCC(F)F)no1
InChIInChI=1S/C14H17F2N3O2/c1-14(17,10-5-3-2-4-6-10)13-18-12(19-21-13)7-8-20-9-11(15)16/h2-6,11H,7-9,17H2,1H3
InChIKeyIPIJBAHJIMVQDW-UHFFFAOYSA-N
XLogP2.12
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.12
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

2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 103146315
1-phenyl-1-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 62502858
5-[chloro(phenyl)methyl]-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole
CID 103145864
2-[2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 107273848
2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]benzoic acid
CID 103146507
1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-phenylethanamine
CID 62488541
(R)-(2-chlorophenyl)-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 107315682
2,3-dimethyl-3-[3-(2-phenoxyethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 65261860
4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]benzoic acid
CID 103146492
2,3-dimethyl-3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 103146017
3-chloro-2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline
CID 103146345
4-[2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 103146258

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1-phenylethanamine?
The IUPAC name of 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1-phenylethanamine (CID 103146221) is 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1-phenylethanamine.
What is the SMILES notation for 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1-phenylethanamine?
The canonical SMILES for 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1-phenylethanamine is CC(N)(c1ccccc1)c1nc(CCOCC(F)F)no1.
What is the InChIKey of 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1-phenylethanamine?
The InChIKey is IPIJBAHJIMVQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3O2/c1-14(17,10-5-3-2-4-6-10)13-18-12(19-21-13)7-8-20-9-11(15)16/h2-6,11H,7-9,17H2,1H3.
What are the key properties of 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1-phenylethanamine?
1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1-phenylethanamine has a molecular weight of 297.31 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1-phenylethanamine is sourced from PubChem (CID 103146221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).