[carboxy(fluoro)methyl]-trimethylazanium

C5H11FNO2+ — CID 19975212

IUPAC[carboxy(fluoro)methyl]-trimethylazanium
SMILESC[N+](C)(C)C(F)C(=O)O
InChIInChI=1S/C5H10FNO2/c1-7(2,3)4(6)5(8)9/h4H,1-3H3/p+1
InChIKeyBQHCZIPSLNSDKW-UHFFFAOYSA-O
MW136.15 g/mol
LogP0.07
Rot. Bonds2

About [carboxy(fluoro)methyl]-trimethylazanium

[carboxy(fluoro)methyl]-trimethylazanium (PubChem CID 19975212) has the molecular formula C5H11FNO2+ and a molecular weight of 136.15 g/mol. Its IUPAC name is [carboxy(fluoro)methyl]-trimethylazanium.

Molecular Properties

Compound Name[carboxy(fluoro)methyl]-trimethylazanium
PubChem CID19975212
Molecular FormulaC5H11FNO2+
Molecular Weight136.15 g/mol
Exact Mass136.08
IUPAC Name[carboxy(fluoro)methyl]-trimethylazanium
SMILESC[N+](C)(C)C(F)C(=O)O
InChIInChI=1S/C5H10FNO2/c1-7(2,3)4(6)5(8)9/h4H,1-3H3/p+1
InChIKeyBQHCZIPSLNSDKW-UHFFFAOYSA-O
XLogP0.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 50.07
H-Bond Donors ≤ 51
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 [carboxy(fluoro)methyl]-trimethylazanium?
The IUPAC name of [carboxy(fluoro)methyl]-trimethylazanium (CID 19975212) is [carboxy(fluoro)methyl]-trimethylazanium.
What is the SMILES notation for [carboxy(fluoro)methyl]-trimethylazanium?
The canonical SMILES for [carboxy(fluoro)methyl]-trimethylazanium is C[N+](C)(C)C(F)C(=O)O.
What is the InChIKey of [carboxy(fluoro)methyl]-trimethylazanium?
The InChIKey is BQHCZIPSLNSDKW-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H10FNO2/c1-7(2,3)4(6)5(8)9/h4H,1-3H3/p+1.
What are the key properties of [carboxy(fluoro)methyl]-trimethylazanium?
[carboxy(fluoro)methyl]-trimethylazanium has a molecular weight of 136.15 g/mol, XLogP of 0.07, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [carboxy(fluoro)methyl]-trimethylazanium is sourced from PubChem (CID 19975212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).