3-[5-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]propan-1-amine

C12H13F2N3O2 — CID 55102222

IUPAC3-[5-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]propan-1-amine
SMILESNCCCc1noc(-c2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C12H13F2N3O2/c13-12(14)18-9-5-3-8(4-6-9)11-16-10(17-19-11)2-1-7-15/h3-6,12H,1-2,7,15H2
InChIKeyVHVISKQMDQKVCL-UHFFFAOYSA-N
MW269.25 g/mol
LogP2.23
Rot. Bonds6

About 3-[5-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]propan-1-amine

3-[5-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]propan-1-amine (PubChem CID 55102222) has the molecular formula C12H13F2N3O2 and a molecular weight of 269.25 g/mol. Its IUPAC name is 3-[5-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]propan-1-amine.

Molecular Properties

Compound Name3-[5-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]propan-1-amine
PubChem CID55102222
Molecular FormulaC12H13F2N3O2
Molecular Weight269.25 g/mol
Exact Mass269.10
IUPAC Name3-[5-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]propan-1-amine
SMILESNCCCc1noc(-c2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C12H13F2N3O2/c13-12(14)18-9-5-3-8(4-6-9)11-16-10(17-19-11)2-1-7-15/h3-6,12H,1-2,7,15H2
InChIKeyVHVISKQMDQKVCL-UHFFFAOYSA-N
XLogP2.23
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 79206531
(1S)-1-[4-(difluoromethoxy)phenyl]-N-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1-phenylmethanamine
CID 51933445
3-[4-(difluoromethoxy)phenyl]propan-1-amine
CID 53275741
2-cyclopentylidene-N-[[5-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]methyl]propanamide
CID 167984017
3-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-1-amine
CID 115079419
3-[5-(2-bromofuran-3-yl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 106855863
2-[4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 106814604
2-[5-(3,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 61336064
3-(bromomethyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 130536091
ethane;3-ethyl-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 143067916
4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]benzoic acid
CID 103146492
4-[3-(3-aminopropyl)-1,2,4-oxadiazol-5-yl]-6-chloropyridin-2-amine
CID 166432714

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]propan-1-amine?
The IUPAC name of 3-[5-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]propan-1-amine (CID 55102222) is 3-[5-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]propan-1-amine.
What is the SMILES notation for 3-[5-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]propan-1-amine?
The canonical SMILES for 3-[5-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]propan-1-amine is NCCCc1noc(-c2ccc(OC(F)F)cc2)n1.
What is the InChIKey of 3-[5-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]propan-1-amine?
The InChIKey is VHVISKQMDQKVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O2/c13-12(14)18-9-5-3-8(4-6-9)11-16-10(17-19-11)2-1-7-15/h3-6,12H,1-2,7,15H2.
What are the key properties of 3-[5-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]propan-1-amine?
3-[5-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]propan-1-amine has a molecular weight of 269.25 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]propan-1-amine is sourced from PubChem (CID 55102222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).