N-ethyl-N-[fluoro(pyrrolidin-1-ium-1-ylidene)methyl]ethanamine

C9H18FN2+ — CID 11709493

IUPACN-ethyl-N-[fluoro(pyrrolidin-1-ium-1-ylidene)methyl]ethanamine
SMILESCCN(CC)C(F)=[N+]1CCCC1
InChIInChI=1S/C9H18FN2/c1-3-11(4-2)9(10)12-7-5-6-8-12/h3-8H2,1-2H3/q+1
InChIKeyDIJBQNQHZFESDL-UHFFFAOYSA-N
MW173.25 g/mol
LogP1.46
Rot. Bonds2

About N-ethyl-N-[fluoro(pyrrolidin-1-ium-1-ylidene)methyl]ethanamine

N-ethyl-N-[fluoro(pyrrolidin-1-ium-1-ylidene)methyl]ethanamine (PubChem CID 11709493) has the molecular formula C9H18FN2+ and a molecular weight of 173.25 g/mol. Its IUPAC name is N-ethyl-N-[fluoro(pyrrolidin-1-ium-1-ylidene)methyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-N-[fluoro(pyrrolidin-1-ium-1-ylidene)methyl]ethanamine
PubChem CID11709493
Molecular FormulaC9H18FN2+
Molecular Weight173.25 g/mol
Exact Mass173.14
IUPAC NameN-ethyl-N-[fluoro(pyrrolidin-1-ium-1-ylidene)methyl]ethanamine
SMILESCCN(CC)C(F)=[N+]1CCCC1
InChIInChI=1S/C9H18FN2/c1-3-11(4-2)9(10)12-7-5-6-8-12/h3-8H2,1-2H3/q+1
InChIKeyDIJBQNQHZFESDL-UHFFFAOYSA-N
XLogP1.46
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.25
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[Fluoro(pyrrolidin-1-ium-1-ylidene)methyl]pyrrolidine
CID 4373216
[Fluoro(pyrrolidin-1-yl)methylidene]-dimethylazanium
CID 11644966
CID 139125051
CID 139125051
1,3-Dibutyl-2-fluoro-4,5-dihydroimidazol-1-ium
CID 22002617
2-Fluoro-1,3-dipropyl-4,5-dihydroimidazol-1-ium
CID 22002625
1-[(3R)-3-fluoropyrrolidin-1-yl]-N-methylethanimine
CID 146187276
N-(3-iodopropyl)pyrrolidine-1-carboximidoyl fluoride
CID 166884193
N-[chloro(pyrrolidin-1-ium-1-ylidene)methyl]-N-ethylethanamine
CID 11566196
Methanimine, 1-(1-pyrrolidinyl), N-butyl
CID 523928
Methanimine, 1-(1-pyrrolidinyl), N-isobutyl
CID 523931
Methanimine, 1-(1-pyrrolidinyl), N-pentyl
CID 523932
Methanimine, 1-(1-pyrrolidinyl), N-propyl
CID 523935

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[fluoro(pyrrolidin-1-ium-1-ylidene)methyl]ethanamine?
The IUPAC name of N-ethyl-N-[fluoro(pyrrolidin-1-ium-1-ylidene)methyl]ethanamine (CID 11709493) is N-ethyl-N-[fluoro(pyrrolidin-1-ium-1-ylidene)methyl]ethanamine.
What is the SMILES notation for N-ethyl-N-[fluoro(pyrrolidin-1-ium-1-ylidene)methyl]ethanamine?
The canonical SMILES for N-ethyl-N-[fluoro(pyrrolidin-1-ium-1-ylidene)methyl]ethanamine is CCN(CC)C(F)=[N+]1CCCC1.
What is the InChIKey of N-ethyl-N-[fluoro(pyrrolidin-1-ium-1-ylidene)methyl]ethanamine?
The InChIKey is DIJBQNQHZFESDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18FN2/c1-3-11(4-2)9(10)12-7-5-6-8-12/h3-8H2,1-2H3/q+1.
What are the key properties of N-ethyl-N-[fluoro(pyrrolidin-1-ium-1-ylidene)methyl]ethanamine?
N-ethyl-N-[fluoro(pyrrolidin-1-ium-1-ylidene)methyl]ethanamine has a molecular weight of 173.25 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[fluoro(pyrrolidin-1-ium-1-ylidene)methyl]ethanamine is sourced from PubChem (CID 11709493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).