3-ethyl-5-(fluoromethyl)-1,1-dimethyl-1,3-diazinan-1-ium

C9H20FN2+ — CID 123704793

IUPAC3-ethyl-5-(fluoromethyl)-1,1-dimethyl-1,3-diazinan-1-ium
SMILESCCN1CC(CF)C[N+](C)(C)C1
InChIInChI=1S/C9H20FN2/c1-4-11-6-9(5-10)7-12(2,3)8-11/h9H,4-8H2,1-3H3/q+1
InChIKeyBEWNRTQWQCBNIW-UHFFFAOYSA-N
MW175.27 g/mol
LogP0.94
Rot. Bonds2

About 3-ethyl-5-(fluoromethyl)-1,1-dimethyl-1,3-diazinan-1-ium

3-ethyl-5-(fluoromethyl)-1,1-dimethyl-1,3-diazinan-1-ium (PubChem CID 123704793) has the molecular formula C9H20FN2+ and a molecular weight of 175.27 g/mol. Its IUPAC name is 3-ethyl-5-(fluoromethyl)-1,1-dimethyl-1,3-diazinan-1-ium.

Molecular Properties

Compound Name3-ethyl-5-(fluoromethyl)-1,1-dimethyl-1,3-diazinan-1-ium
PubChem CID123704793
Molecular FormulaC9H20FN2+
Molecular Weight175.27 g/mol
Exact Mass175.16
IUPAC Name3-ethyl-5-(fluoromethyl)-1,1-dimethyl-1,3-diazinan-1-ium
SMILESCCN1CC(CF)C[N+](C)(C)C1
InChIInChI=1S/C9H20FN2/c1-4-11-6-9(5-10)7-12(2,3)8-11/h9H,4-8H2,1-3H3/q+1
InChIKeyBEWNRTQWQCBNIW-UHFFFAOYSA-N
XLogP0.94
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-(fluoromethyl)-1,1-dimethyl-1,3-diazinan-1-ium?
The IUPAC name of 3-ethyl-5-(fluoromethyl)-1,1-dimethyl-1,3-diazinan-1-ium (CID 123704793) is 3-ethyl-5-(fluoromethyl)-1,1-dimethyl-1,3-diazinan-1-ium.
What is the SMILES notation for 3-ethyl-5-(fluoromethyl)-1,1-dimethyl-1,3-diazinan-1-ium?
The canonical SMILES for 3-ethyl-5-(fluoromethyl)-1,1-dimethyl-1,3-diazinan-1-ium is CCN1CC(CF)C[N+](C)(C)C1.
What is the InChIKey of 3-ethyl-5-(fluoromethyl)-1,1-dimethyl-1,3-diazinan-1-ium?
The InChIKey is BEWNRTQWQCBNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20FN2/c1-4-11-6-9(5-10)7-12(2,3)8-11/h9H,4-8H2,1-3H3/q+1.
What are the key properties of 3-ethyl-5-(fluoromethyl)-1,1-dimethyl-1,3-diazinan-1-ium?
3-ethyl-5-(fluoromethyl)-1,1-dimethyl-1,3-diazinan-1-ium has a molecular weight of 175.27 g/mol, XLogP of 0.94, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-(fluoromethyl)-1,1-dimethyl-1,3-diazinan-1-ium is sourced from PubChem (CID 123704793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).