3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]pentan-3-amine

C8H12ClF2N3O — CID 104632808

IUPAC3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]pentan-3-amine
SMILESCCC(N)(CC)c1noc(C(F)(F)Cl)n1
InChIInChI=1S/C8H12ClF2N3O/c1-3-7(12,4-2)5-13-6(15-14-5)8(9,10)11/h3-4,12H2,1-2H3
InChIKeyFNQFVQSIMSKDSK-UHFFFAOYSA-N
MW239.65 g/mol
LogP2.33
Rot. Bonds4

About 3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]pentan-3-amine

3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]pentan-3-amine (PubChem CID 104632808) has the molecular formula C8H12ClF2N3O and a molecular weight of 239.65 g/mol. Its IUPAC name is 3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]pentan-3-amine.

Molecular Properties

Compound Name3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]pentan-3-amine
PubChem CID104632808
Molecular FormulaC8H12ClF2N3O
Molecular Weight239.65 g/mol
Exact Mass239.06
IUPAC Name3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]pentan-3-amine
SMILESCCC(N)(CC)c1noc(C(F)(F)Cl)n1
InChIInChI=1S/C8H12ClF2N3O/c1-3-7(12,4-2)5-13-6(15-14-5)8(9,10)11/h3-4,12H2,1-2H3
InChIKeyFNQFVQSIMSKDSK-UHFFFAOYSA-N
XLogP2.33
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.65
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]pentan-3-amine?
The IUPAC name of 3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]pentan-3-amine (CID 104632808) is 3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]pentan-3-amine.
What is the SMILES notation for 3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]pentan-3-amine?
The canonical SMILES for 3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]pentan-3-amine is CCC(N)(CC)c1noc(C(F)(F)Cl)n1.
What is the InChIKey of 3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]pentan-3-amine?
The InChIKey is FNQFVQSIMSKDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClF2N3O/c1-3-7(12,4-2)5-13-6(15-14-5)8(9,10)11/h3-4,12H2,1-2H3.
What are the key properties of 3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]pentan-3-amine?
3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]pentan-3-amine has a molecular weight of 239.65 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]pentan-3-amine is sourced from PubChem (CID 104632808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).