dimethyl-bis[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]azanium

C18H14F10NO2+ — CID 155656975

IUPACdimethyl-bis[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]azanium
SMILESC[N+](C)(CCOc1c(F)c(F)c(F)c(F)c1F)CCOc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H14F10NO2/c1-29(2,3-5-30-17-13(25)9(21)7(19)10(22)14(17)26)4-6-31-18-15(27)11(23)8(20)12(24)16(18)28/h3-6H2,1-2H3/q+1
InChIKeyMZTSROIIOVJNSF-UHFFFAOYSA-N
MW466.30 g/mol
LogP4.61
Rot. Bonds8

About dimethyl-bis[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]azanium

dimethyl-bis[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]azanium (PubChem CID 155656975) has the molecular formula C18H14F10NO2+ and a molecular weight of 466.30 g/mol. Its IUPAC name is dimethyl-bis[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]azanium.

Molecular Properties

Compound Namedimethyl-bis[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]azanium
PubChem CID155656975
Molecular FormulaC18H14F10NO2+
Molecular Weight466.30 g/mol
Exact Mass466.09
IUPAC Namedimethyl-bis[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]azanium
SMILESC[N+](C)(CCOc1c(F)c(F)c(F)c(F)c1F)CCOc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H14F10NO2/c1-29(2,3-5-30-17-13(25)9(21)7(19)10(22)14(17)26)4-6-31-18-15(27)11(23)8(20)12(24)16(18)28/h3-6H2,1-2H3/q+1
InChIKeyMZTSROIIOVJNSF-UHFFFAOYSA-N
XLogP4.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.30
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-methyl-2-phenoxy-N-(2-phenoxyethyl)ethanamine
CID 4265241
N,N-diethyl-2-(4-fluorophenoxy)ethanamine
CID 867210
2-(pentafluorophenoxy)ethyl-N,N-diethylamine
CID 13640844
2-(4-fluorophenoxy)-N,N-bis[2-(4-fluorophenoxy)ethyl]ethanamine
CID 101468114
2-pentafluorophenoxyethyl-N,N-diethylamine
CID 129812768
(S)-1-Methyl-2-pentafluorophenyloxymethyl-pyrrolidine
CID 44312935
N-[2-(Perfluorophenoxy)ethyl]piperidine
CID 566655
N,N-diethyl-2-(2-fluorophenoxy)ethanamine
CID 867298
1-Methyl-4-(2,3,4,5,6-pentafluorophenoxy)piperidine
CID 14837041
1,4-Bis[2-(2-fluorophenoxy)ethyl]piperazine
CID 16725667
2-(4-fluorophenoxy)-N,N-dimethylethanamine
CID 21363862
1-Ethyl-4-(2,3,4,5,6-pentafluorophenoxy)piperidine
CID 22168152

Frequently Asked Questions

What is the IUPAC name of dimethyl-bis[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]azanium?
The IUPAC name of dimethyl-bis[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]azanium (CID 155656975) is dimethyl-bis[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]azanium.
What is the SMILES notation for dimethyl-bis[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]azanium?
The canonical SMILES for dimethyl-bis[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]azanium is C[N+](C)(CCOc1c(F)c(F)c(F)c(F)c1F)CCOc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of dimethyl-bis[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]azanium?
The InChIKey is MZTSROIIOVJNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F10NO2/c1-29(2,3-5-30-17-13(25)9(21)7(19)10(22)14(17)26)4-6-31-18-15(27)11(23)8(20)12(24)16(18)28/h3-6H2,1-2H3/q+1.
What are the key properties of dimethyl-bis[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]azanium?
dimethyl-bis[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]azanium has a molecular weight of 466.30 g/mol, XLogP of 4.61, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-bis[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]azanium is sourced from PubChem (CID 155656975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).