[(E)-but-2-enyl]-(1-fluorocyclopropyl)-dimethylazanium

C9H17FN+ — CID 178137023

IUPAC[(E)-but-2-enyl]-(1-fluorocyclopropyl)-dimethylazanium
SMILESC/C=C/C[N+](C)(C)C1(F)CC1
InChIInChI=1S/C9H17FN/c1-4-5-8-11(2,3)9(10)6-7-9/h4-5H,6-8H2,1-3H3/q+1/b5-4+
InChIKeyBXQWEGDBBUPCRI-SNAWJCMRSA-N
MW158.24 g/mol
LogP2.10
Rot. Bonds3

About [(E)-but-2-enyl]-(1-fluorocyclopropyl)-dimethylazanium

[(E)-but-2-enyl]-(1-fluorocyclopropyl)-dimethylazanium (PubChem CID 178137023) has the molecular formula C9H17FN+ and a molecular weight of 158.24 g/mol. Its IUPAC name is [(E)-but-2-enyl]-(1-fluorocyclopropyl)-dimethylazanium.

Molecular Properties

Compound Name[(E)-but-2-enyl]-(1-fluorocyclopropyl)-dimethylazanium
PubChem CID178137023
Molecular FormulaC9H17FN+
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name[(E)-but-2-enyl]-(1-fluorocyclopropyl)-dimethylazanium
SMILESC/C=C/C[N+](C)(C)C1(F)CC1
InChIInChI=1S/C9H17FN/c1-4-5-8-11(2,3)9(10)6-7-9/h4-5H,6-8H2,1-3H3/q+1/b5-4+
InChIKeyBXQWEGDBBUPCRI-SNAWJCMRSA-N
XLogP2.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-enyl]-(1-fluorocyclopropyl)-dimethylazanium?
The IUPAC name of [(E)-but-2-enyl]-(1-fluorocyclopropyl)-dimethylazanium (CID 178137023) is [(E)-but-2-enyl]-(1-fluorocyclopropyl)-dimethylazanium.
What is the SMILES notation for [(E)-but-2-enyl]-(1-fluorocyclopropyl)-dimethylazanium?
The canonical SMILES for [(E)-but-2-enyl]-(1-fluorocyclopropyl)-dimethylazanium is C/C=C/C[N+](C)(C)C1(F)CC1.
What is the InChIKey of [(E)-but-2-enyl]-(1-fluorocyclopropyl)-dimethylazanium?
The InChIKey is BXQWEGDBBUPCRI-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H17FN/c1-4-5-8-11(2,3)9(10)6-7-9/h4-5H,6-8H2,1-3H3/q+1/b5-4+.
What are the key properties of [(E)-but-2-enyl]-(1-fluorocyclopropyl)-dimethylazanium?
[(E)-but-2-enyl]-(1-fluorocyclopropyl)-dimethylazanium has a molecular weight of 158.24 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enyl]-(1-fluorocyclopropyl)-dimethylazanium is sourced from PubChem (CID 178137023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).