(1-acetylpyrrolidin-2-yl)methyl-(fluoromethyl)-dimethylazanium

C10H20FN2O+ — CID 163789817

IUPAC(1-acetylpyrrolidin-2-yl)methyl-(fluoromethyl)-dimethylazanium
SMILESCC(=O)N1CCCC1C[N+](C)(C)CF
InChIInChI=1S/C10H20FN2O/c1-9(14)12-6-4-5-10(12)7-13(2,3)8-11/h10H,4-8H2,1-3H3/q+1
InChIKeyMVRRTMICWFCRRR-UHFFFAOYSA-N
MW203.28 g/mol
LogP1.00
Rot. Bonds3

About (1-acetylpyrrolidin-2-yl)methyl-(fluoromethyl)-dimethylazanium

(1-acetylpyrrolidin-2-yl)methyl-(fluoromethyl)-dimethylazanium (PubChem CID 163789817) has the molecular formula C10H20FN2O+ and a molecular weight of 203.28 g/mol. Its IUPAC name is (1-acetylpyrrolidin-2-yl)methyl-(fluoromethyl)-dimethylazanium.

Molecular Properties

Compound Name(1-acetylpyrrolidin-2-yl)methyl-(fluoromethyl)-dimethylazanium
PubChem CID163789817
Molecular FormulaC10H20FN2O+
Molecular Weight203.28 g/mol
Exact Mass203.16
IUPAC Name(1-acetylpyrrolidin-2-yl)methyl-(fluoromethyl)-dimethylazanium
SMILESCC(=O)N1CCCC1C[N+](C)(C)CF
InChIInChI=1S/C10H20FN2O/c1-9(14)12-6-4-5-10(12)7-13(2,3)8-11/h10H,4-8H2,1-3H3/q+1
InChIKeyMVRRTMICWFCRRR-UHFFFAOYSA-N
XLogP1.00
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 (1-acetylpyrrolidin-2-yl)methyl-(fluoromethyl)-dimethylazanium?
The IUPAC name of (1-acetylpyrrolidin-2-yl)methyl-(fluoromethyl)-dimethylazanium (CID 163789817) is (1-acetylpyrrolidin-2-yl)methyl-(fluoromethyl)-dimethylazanium.
What is the SMILES notation for (1-acetylpyrrolidin-2-yl)methyl-(fluoromethyl)-dimethylazanium?
The canonical SMILES for (1-acetylpyrrolidin-2-yl)methyl-(fluoromethyl)-dimethylazanium is CC(=O)N1CCCC1C[N+](C)(C)CF.
What is the InChIKey of (1-acetylpyrrolidin-2-yl)methyl-(fluoromethyl)-dimethylazanium?
The InChIKey is MVRRTMICWFCRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20FN2O/c1-9(14)12-6-4-5-10(12)7-13(2,3)8-11/h10H,4-8H2,1-3H3/q+1.
What are the key properties of (1-acetylpyrrolidin-2-yl)methyl-(fluoromethyl)-dimethylazanium?
(1-acetylpyrrolidin-2-yl)methyl-(fluoromethyl)-dimethylazanium has a molecular weight of 203.28 g/mol, XLogP of 1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetylpyrrolidin-2-yl)methyl-(fluoromethyl)-dimethylazanium is sourced from PubChem (CID 163789817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).