5-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine

C14H18FN3O — CID 54933411

IUPAC5-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
SMILESCc1cc(-c2noc(CCCCCN)n2)ccc1F
InChIInChI=1S/C14H18FN3O/c1-10-9-11(6-7-12(10)15)14-17-13(19-18-14)5-3-2-4-8-16/h6-7,9H,2-5,8,16H2,1H3
InChIKeyQGVZPFOUUMHWDN-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.86
Rot. Bonds6

About 5-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine

5-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine (PubChem CID 54933411) has the molecular formula C14H18FN3O and a molecular weight of 263.32 g/mol. Its IUPAC name is 5-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine.

Molecular Properties

Compound Name5-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
PubChem CID54933411
Molecular FormulaC14H18FN3O
Molecular Weight263.32 g/mol
Exact Mass263.14
IUPAC Name5-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
SMILESCc1cc(-c2noc(CCCCCN)n2)ccc1F
InChIInChI=1S/C14H18FN3O/c1-10-9-11(6-7-12(10)15)14-17-13(19-18-14)5-3-2-4-8-16/h6-7,9H,2-5,8,16H2,1H3
InChIKeyQGVZPFOUUMHWDN-UHFFFAOYSA-N
XLogP2.86
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine?
The IUPAC name of 5-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine (CID 54933411) is 5-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine.
What is the SMILES notation for 5-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine?
The canonical SMILES for 5-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine is Cc1cc(-c2noc(CCCCCN)n2)ccc1F.
What is the InChIKey of 5-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine?
The InChIKey is QGVZPFOUUMHWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O/c1-10-9-11(6-7-12(10)15)14-17-13(19-18-14)5-3-2-4-8-16/h6-7,9H,2-5,8,16H2,1H3.
What are the key properties of 5-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine?
5-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine has a molecular weight of 263.32 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine is sourced from PubChem (CID 54933411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).