2-(3,5-difluorophenyl)ethyl-methanidylazanium

C9H11F2N — CID 58723166

IUPAC2-(3,5-difluorophenyl)ethyl-methanidylazanium
SMILES[CH2-][NH2+]CCc1cc(F)cc(F)c1
InChIInChI=1S/C9H11F2N/c1-12-3-2-7-4-8(10)6-9(11)5-7/h4-6H,1-3,12H2
InChIKeyQGKWNGMJVHUOGB-UHFFFAOYSA-N
MW171.19 g/mol
LogP0.86
Rot. Bonds3

About 2-(3,5-difluorophenyl)ethyl-methanidylazanium

2-(3,5-difluorophenyl)ethyl-methanidylazanium (PubChem CID 58723166) has the molecular formula C9H11F2N and a molecular weight of 171.19 g/mol. Its IUPAC name is 2-(3,5-difluorophenyl)ethyl-methanidylazanium.

Molecular Properties

Compound Name2-(3,5-difluorophenyl)ethyl-methanidylazanium
PubChem CID58723166
Molecular FormulaC9H11F2N
Molecular Weight171.19 g/mol
Exact Mass171.09
IUPAC Name2-(3,5-difluorophenyl)ethyl-methanidylazanium
SMILES[CH2-][NH2+]CCc1cc(F)cc(F)c1
InChIInChI=1S/C9H11F2N/c1-12-3-2-7-4-8(10)6-9(11)5-7/h4-6H,1-3,12H2
InChIKeyQGKWNGMJVHUOGB-UHFFFAOYSA-N
XLogP0.86
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.19
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluorophenyl)ethyl-methanidylazanium?
The IUPAC name of 2-(3,5-difluorophenyl)ethyl-methanidylazanium (CID 58723166) is 2-(3,5-difluorophenyl)ethyl-methanidylazanium.
What is the SMILES notation for 2-(3,5-difluorophenyl)ethyl-methanidylazanium?
The canonical SMILES for 2-(3,5-difluorophenyl)ethyl-methanidylazanium is [CH2-][NH2+]CCc1cc(F)cc(F)c1.
What is the InChIKey of 2-(3,5-difluorophenyl)ethyl-methanidylazanium?
The InChIKey is QGKWNGMJVHUOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2N/c1-12-3-2-7-4-8(10)6-9(11)5-7/h4-6H,1-3,12H2.
What are the key properties of 2-(3,5-difluorophenyl)ethyl-methanidylazanium?
2-(3,5-difluorophenyl)ethyl-methanidylazanium has a molecular weight of 171.19 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluorophenyl)ethyl-methanidylazanium is sourced from PubChem (CID 58723166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).