[(3S,5S)-3-(difluoromethoxy)-5-methoxyhexyl]-methyl-methylideneazanium

C10H20F2NO2+ — CID 177009171

IUPAC[(3S,5S)-3-(difluoromethoxy)-5-methoxyhexyl]-methyl-methylideneazanium
SMILESC=[N+](C)CC[C@@H](C[C@H](C)OC)OC(F)F
InChIInChI=1S/C10H20F2NO2/c1-8(14-4)7-9(15-10(11)12)5-6-13(2)3/h8-10H,2,5-7H2,1,3-4H3/q+1/t8-,9-/m0/s1
InChIKeyYGSFCZNOYKNGEX-IUCAKERBSA-N
MW224.27 g/mol
LogP1.75
Rot. Bonds8

About [(3S,5S)-3-(difluoromethoxy)-5-methoxyhexyl]-methyl-methylideneazanium

[(3S,5S)-3-(difluoromethoxy)-5-methoxyhexyl]-methyl-methylideneazanium (PubChem CID 177009171) has the molecular formula C10H20F2NO2+ and a molecular weight of 224.27 g/mol. Its IUPAC name is [(3S,5S)-3-(difluoromethoxy)-5-methoxyhexyl]-methyl-methylideneazanium.

Molecular Properties

Compound Name[(3S,5S)-3-(difluoromethoxy)-5-methoxyhexyl]-methyl-methylideneazanium
PubChem CID177009171
Molecular FormulaC10H20F2NO2+
Molecular Weight224.27 g/mol
Exact Mass224.15
IUPAC Name[(3S,5S)-3-(difluoromethoxy)-5-methoxyhexyl]-methyl-methylideneazanium
SMILESC=[N+](C)CC[C@@H](C[C@H](C)OC)OC(F)F
InChIInChI=1S/C10H20F2NO2/c1-8(14-4)7-9(15-10(11)12)5-6-13(2)3/h8-10H,2,5-7H2,1,3-4H3/q+1/t8-,9-/m0/s1
InChIKeyYGSFCZNOYKNGEX-IUCAKERBSA-N
XLogP1.75
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.27
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-3-(difluoromethoxy)-5-methoxyhexyl]-methyl-methylideneazanium?
The IUPAC name of [(3S,5S)-3-(difluoromethoxy)-5-methoxyhexyl]-methyl-methylideneazanium (CID 177009171) is [(3S,5S)-3-(difluoromethoxy)-5-methoxyhexyl]-methyl-methylideneazanium.
What is the SMILES notation for [(3S,5S)-3-(difluoromethoxy)-5-methoxyhexyl]-methyl-methylideneazanium?
The canonical SMILES for [(3S,5S)-3-(difluoromethoxy)-5-methoxyhexyl]-methyl-methylideneazanium is C=[N+](C)CC[C@@H](C[C@H](C)OC)OC(F)F.
What is the InChIKey of [(3S,5S)-3-(difluoromethoxy)-5-methoxyhexyl]-methyl-methylideneazanium?
The InChIKey is YGSFCZNOYKNGEX-IUCAKERBSA-N. The full InChI is InChI=1S/C10H20F2NO2/c1-8(14-4)7-9(15-10(11)12)5-6-13(2)3/h8-10H,2,5-7H2,1,3-4H3/q+1/t8-,9-/m0/s1.
What are the key properties of [(3S,5S)-3-(difluoromethoxy)-5-methoxyhexyl]-methyl-methylideneazanium?
[(3S,5S)-3-(difluoromethoxy)-5-methoxyhexyl]-methyl-methylideneazanium has a molecular weight of 224.27 g/mol, XLogP of 1.75, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-3-(difluoromethoxy)-5-methoxyhexyl]-methyl-methylideneazanium is sourced from PubChem (CID 177009171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).