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

C17H21F2N3O3 — CID 78899357

IUPACN-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-(oxolan-3-ylmethyl)ethanamine
SMILESCCN(Cc1nc(-c2ccccc2OC(F)F)no1)CC1CCOC1
InChIInChI=1S/C17H21F2N3O3/c1-2-22(9-12-7-8-23-11-12)10-15-20-16(21-25-15)13-5-3-4-6-14(13)24-17(18)19/h3-6,12,17H,2,7-11H2,1H3
InChIKeyWPSAGSNIPDKBGK-UHFFFAOYSA-N
MW353.37 g/mol
LogP3.20
Rot. Bonds8

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

N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-(oxolan-3-ylmethyl)ethanamine (PubChem CID 78899357) has the molecular formula C17H21F2N3O3 and a molecular weight of 353.37 g/mol. Its IUPAC name is N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-(oxolan-3-ylmethyl)ethanamine.

Molecular Properties

Compound NameN-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-(oxolan-3-ylmethyl)ethanamine
PubChem CID78899357
Molecular FormulaC17H21F2N3O3
Molecular Weight353.37 g/mol
Exact Mass353.16
IUPAC NameN-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-(oxolan-3-ylmethyl)ethanamine
SMILESCCN(Cc1nc(-c2ccccc2OC(F)F)no1)CC1CCOC1
InChIInChI=1S/C17H21F2N3O3/c1-2-22(9-12-7-8-23-11-12)10-15-20-16(21-25-15)13-5-3-4-6-14(13)24-17(18)19/h3-6,12,17H,2,7-11H2,1H3
InChIKeyWPSAGSNIPDKBGK-UHFFFAOYSA-N
XLogP3.20
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-(oxolan-3-ylmethyl)ethanamine?
The IUPAC name of N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-(oxolan-3-ylmethyl)ethanamine (CID 78899357) is N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-(oxolan-3-ylmethyl)ethanamine.
What is the SMILES notation for N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-(oxolan-3-ylmethyl)ethanamine?
The canonical SMILES for N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-(oxolan-3-ylmethyl)ethanamine is CCN(Cc1nc(-c2ccccc2OC(F)F)no1)CC1CCOC1.
What is the InChIKey of N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-(oxolan-3-ylmethyl)ethanamine?
The InChIKey is WPSAGSNIPDKBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N3O3/c1-2-22(9-12-7-8-23-11-12)10-15-20-16(21-25-15)13-5-3-4-6-14(13)24-17(18)19/h3-6,12,17H,2,7-11H2,1H3.
What are the key properties of N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-(oxolan-3-ylmethyl)ethanamine?
N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-(oxolan-3-ylmethyl)ethanamine has a molecular weight of 353.37 g/mol, XLogP of 3.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-(oxolan-3-ylmethyl)ethanamine is sourced from PubChem (CID 78899357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).