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

C12H19F4N3O2 — CID 103473051

IUPAC3-methyl-5-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
SMILESCC(CCN)CCc1nc(COCC(F)(F)C(F)F)no1
InChIInChI=1S/C12H19F4N3O2/c1-8(4-5-17)2-3-10-18-9(19-21-10)6-20-7-12(15,16)11(13)14/h8,11H,2-7,17H2,1H3
InChIKeyHNMZQSIQIZXBMY-UHFFFAOYSA-N
MW313.30 g/mol
LogP2.40
Rot. Bonds10

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

3-methyl-5-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine (PubChem CID 103473051) has the molecular formula C12H19F4N3O2 and a molecular weight of 313.30 g/mol. Its IUPAC name is 3-methyl-5-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine.

Molecular Properties

Compound Name3-methyl-5-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
PubChem CID103473051
Molecular FormulaC12H19F4N3O2
Molecular Weight313.30 g/mol
Exact Mass313.14
IUPAC Name3-methyl-5-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
SMILESCC(CCN)CCc1nc(COCC(F)(F)C(F)F)no1
InChIInChI=1S/C12H19F4N3O2/c1-8(4-5-17)2-3-10-18-9(19-21-10)6-20-7-12(15,16)11(13)14/h8,11H,2-7,17H2,1H3
InChIKeyHNMZQSIQIZXBMY-UHFFFAOYSA-N
XLogP2.40
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine?
The IUPAC name of 3-methyl-5-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine (CID 103473051) is 3-methyl-5-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine.
What is the SMILES notation for 3-methyl-5-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine?
The canonical SMILES for 3-methyl-5-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine is CC(CCN)CCc1nc(COCC(F)(F)C(F)F)no1.
What is the InChIKey of 3-methyl-5-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine?
The InChIKey is HNMZQSIQIZXBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F4N3O2/c1-8(4-5-17)2-3-10-18-9(19-21-10)6-20-7-12(15,16)11(13)14/h8,11H,2-7,17H2,1H3.
What are the key properties of 3-methyl-5-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine?
3-methyl-5-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine has a molecular weight of 313.30 g/mol, XLogP of 2.40, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine is sourced from PubChem (CID 103473051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).