2-[[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]methyl]-6-fluorophenol

C16H22FN3O2 — CID 50975987

IUPAC2-[[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]methyl]-6-fluorophenol
SMILESCCN(Cc1noc(CC(C)C)n1)Cc1cccc(F)c1O
InChIInChI=1S/C16H22FN3O2/c1-4-20(9-12-6-5-7-13(17)16(12)21)10-14-18-15(22-19-14)8-11(2)3/h5-7,11,21H,4,8-10H2,1-3H3
InChIKeyFRNKKXNXVOFIEA-UHFFFAOYSA-N
MW307.37 g/mol
LogP3.13
Rot. Bonds7

About 2-[[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]methyl]-6-fluorophenol

2-[[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]methyl]-6-fluorophenol (PubChem CID 50975987) has the molecular formula C16H22FN3O2 and a molecular weight of 307.37 g/mol. Its IUPAC name is 2-[[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]methyl]-6-fluorophenol.

Molecular Properties

Compound Name2-[[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]methyl]-6-fluorophenol
PubChem CID50975987
Molecular FormulaC16H22FN3O2
Molecular Weight307.37 g/mol
Exact Mass307.17
IUPAC Name2-[[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]methyl]-6-fluorophenol
SMILESCCN(Cc1noc(CC(C)C)n1)Cc1cccc(F)c1O
InChIInChI=1S/C16H22FN3O2/c1-4-20(9-12-6-5-7-13(17)16(12)21)10-14-18-15(22-19-14)8-11(2)3/h5-7,11,21H,4,8-10H2,1-3H3
InChIKeyFRNKKXNXVOFIEA-UHFFFAOYSA-N
XLogP3.13
TPSA62.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]methyl]-6-fluorophenol?
The IUPAC name of 2-[[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]methyl]-6-fluorophenol (CID 50975987) is 2-[[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]methyl]-6-fluorophenol.
What is the SMILES notation for 2-[[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]methyl]-6-fluorophenol?
The canonical SMILES for 2-[[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]methyl]-6-fluorophenol is CCN(Cc1noc(CC(C)C)n1)Cc1cccc(F)c1O.
What is the InChIKey of 2-[[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]methyl]-6-fluorophenol?
The InChIKey is FRNKKXNXVOFIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O2/c1-4-20(9-12-6-5-7-13(17)16(12)21)10-14-18-15(22-19-14)8-11(2)3/h5-7,11,21H,4,8-10H2,1-3H3.
What are the key properties of 2-[[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]methyl]-6-fluorophenol?
2-[[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]methyl]-6-fluorophenol has a molecular weight of 307.37 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]methyl]-6-fluorophenol is sourced from PubChem (CID 50975987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).