ethyl-methyl-(2,3,4,5,6-pentafluorophenyl)azanium

C9H9F5N+ — CID 23123305

IUPACethyl-methyl-(2,3,4,5,6-pentafluorophenyl)azanium
SMILESCC[NH+](C)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H8F5N/c1-3-15(2)9-7(13)5(11)4(10)6(12)8(9)14/h3H2,1-2H3/p+1
InChIKeyOLSJBCVLVPRNNW-UHFFFAOYSA-O
MW226.17 g/mol
LogP1.55
Rot. Bonds2

About ethyl-methyl-(2,3,4,5,6-pentafluorophenyl)azanium

ethyl-methyl-(2,3,4,5,6-pentafluorophenyl)azanium (PubChem CID 23123305) has the molecular formula C9H9F5N+ and a molecular weight of 226.17 g/mol. Its IUPAC name is ethyl-methyl-(2,3,4,5,6-pentafluorophenyl)azanium.

Molecular Properties

Compound Nameethyl-methyl-(2,3,4,5,6-pentafluorophenyl)azanium
PubChem CID23123305
Molecular FormulaC9H9F5N+
Molecular Weight226.17 g/mol
Exact Mass226.06
IUPAC Nameethyl-methyl-(2,3,4,5,6-pentafluorophenyl)azanium
SMILESCC[NH+](C)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H8F5N/c1-3-15(2)9-7(13)5(11)4(10)6(12)8(9)14/h3H2,1-2H3/p+1
InChIKeyOLSJBCVLVPRNNW-UHFFFAOYSA-O
XLogP1.55
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.17
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl-methyl-(2,3,4,5,6-pentafluorophenyl)azanium?
The IUPAC name of ethyl-methyl-(2,3,4,5,6-pentafluorophenyl)azanium (CID 23123305) is ethyl-methyl-(2,3,4,5,6-pentafluorophenyl)azanium.
What is the SMILES notation for ethyl-methyl-(2,3,4,5,6-pentafluorophenyl)azanium?
The canonical SMILES for ethyl-methyl-(2,3,4,5,6-pentafluorophenyl)azanium is CC[NH+](C)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of ethyl-methyl-(2,3,4,5,6-pentafluorophenyl)azanium?
The InChIKey is OLSJBCVLVPRNNW-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H8F5N/c1-3-15(2)9-7(13)5(11)4(10)6(12)8(9)14/h3H2,1-2H3/p+1.
What are the key properties of ethyl-methyl-(2,3,4,5,6-pentafluorophenyl)azanium?
ethyl-methyl-(2,3,4,5,6-pentafluorophenyl)azanium has a molecular weight of 226.17 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-methyl-(2,3,4,5,6-pentafluorophenyl)azanium is sourced from PubChem (CID 23123305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).