6-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine

C14H17ClFN3O — CID 63093946

IUPAC6-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine
SMILESNCCCCCCc1nc(-c2ccc(F)c(Cl)c2)no1
InChIInChI=1S/C14H17ClFN3O/c15-11-9-10(6-7-12(11)16)14-18-13(20-19-14)5-3-1-2-4-8-17/h6-7,9H,1-5,8,17H2
InChIKeyFTKQFTVSKZCVGJ-UHFFFAOYSA-N
MW297.76 g/mol
LogP3.59
Rot. Bonds7

About 6-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine

6-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine (PubChem CID 63093946) has the molecular formula C14H17ClFN3O and a molecular weight of 297.76 g/mol. Its IUPAC name is 6-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine.

Molecular Properties

Compound Name6-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine
PubChem CID63093946
Molecular FormulaC14H17ClFN3O
Molecular Weight297.76 g/mol
Exact Mass297.10
IUPAC Name6-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine
SMILESNCCCCCCc1nc(-c2ccc(F)c(Cl)c2)no1
InChIInChI=1S/C14H17ClFN3O/c15-11-9-10(6-7-12(11)16)14-18-13(20-19-14)5-3-1-2-4-8-17/h6-7,9H,1-5,8,17H2
InChIKeyFTKQFTVSKZCVGJ-UHFFFAOYSA-N
XLogP3.59
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.76
LogP ≤ 53.59
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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Related Compounds

3-(3-chloro-4-fluorophenyl)-5-(3-chloropropyl)-1,2,4-oxadiazole
CID 63092416
5-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 54933411
6-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine
CID 43152107
5-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107922483
5-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylpentan-1-amine
CID 65286120
3-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanenitrile
CID 106524709
5-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)pentan-1-amine
CID 62717251
4-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 63092250
6-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine
CID 104880999
3-(4-chlorophenyl)-5-pentadecyl-1,2,4-oxadiazole
CID 24848734
N-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 55241131
4-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 63845084

Frequently Asked Questions

What is the IUPAC name of 6-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine?
The IUPAC name of 6-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine (CID 63093946) is 6-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine.
What is the SMILES notation for 6-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine?
The canonical SMILES for 6-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine is NCCCCCCc1nc(-c2ccc(F)c(Cl)c2)no1.
What is the InChIKey of 6-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine?
The InChIKey is FTKQFTVSKZCVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN3O/c15-11-9-10(6-7-12(11)16)14-18-13(20-19-14)5-3-1-2-4-8-17/h6-7,9H,1-5,8,17H2.
What are the key properties of 6-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine?
6-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine has a molecular weight of 297.76 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine is sourced from PubChem (CID 63093946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).