1-[5-[(3,4-difluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine

C14H17F2N3O2 — CID 104634543

IUPAC1-[5-[(3,4-difluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine
SMILESCC(C)OCC(N)c1noc(Cc2ccc(F)c(F)c2)n1
InChIInChI=1S/C14H17F2N3O2/c1-8(2)20-7-12(17)14-18-13(21-19-14)6-9-3-4-10(15)11(16)5-9/h3-5,8,12H,6-7,17H2,1-2H3
InChIKeyCTCWGYJSOKKCSO-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.36
Rot. Bonds6

About 1-[5-[(3,4-difluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine

1-[5-[(3,4-difluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine (PubChem CID 104634543) has the molecular formula C14H17F2N3O2 and a molecular weight of 297.31 g/mol. Its IUPAC name is 1-[5-[(3,4-difluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine.

Molecular Properties

Compound Name1-[5-[(3,4-difluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine
PubChem CID104634543
Molecular FormulaC14H17F2N3O2
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name1-[5-[(3,4-difluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine
SMILESCC(C)OCC(N)c1noc(Cc2ccc(F)c(F)c2)n1
InChIInChI=1S/C14H17F2N3O2/c1-8(2)20-7-12(17)14-18-13(21-19-14)6-9-3-4-10(15)11(16)5-9/h3-5,8,12H,6-7,17H2,1-2H3
InChIKeyCTCWGYJSOKKCSO-UHFFFAOYSA-N
XLogP2.36
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine
CID 104634676
1-[5-(3,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine
CID 104634511
2-ethoxy-1-[5-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanamine
CID 104633864
1-[5-(3-phenylpropyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine
CID 104634665
1-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634320
1-[5-(4-bromo-2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine
CID 104634574
1-[5-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 61324398
1-[5-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634360
1-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634404
1-[5-(2-chloro-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine
CID 104634810
2-propan-2-yloxy-1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]ethanamine
CID 103211816
1-[5-(3-chloro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine
CID 104634608

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3,4-difluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine?
The IUPAC name of 1-[5-[(3,4-difluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine (CID 104634543) is 1-[5-[(3,4-difluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine.
What is the SMILES notation for 1-[5-[(3,4-difluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine?
The canonical SMILES for 1-[5-[(3,4-difluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine is CC(C)OCC(N)c1noc(Cc2ccc(F)c(F)c2)n1.
What is the InChIKey of 1-[5-[(3,4-difluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine?
The InChIKey is CTCWGYJSOKKCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3O2/c1-8(2)20-7-12(17)14-18-13(21-19-14)6-9-3-4-10(15)11(16)5-9/h3-5,8,12H,6-7,17H2,1-2H3.
What are the key properties of 1-[5-[(3,4-difluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine?
1-[5-[(3,4-difluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine has a molecular weight of 297.31 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3,4-difluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine is sourced from PubChem (CID 104634543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).