3-carboxypropyl-(2-fluoroethyl)-dimethylazanium

C8H17FNO2+ — CID 70673858

IUPAC3-carboxypropyl-(2-fluoroethyl)-dimethylazanium
SMILESC[N+](C)(CCF)CCCC(=O)O
InChIInChI=1S/C8H16FNO2/c1-10(2,7-5-9)6-3-4-8(11)12/h3-7H2,1-2H3/p+1
InChIKeyQDYMCFLCMGVGMD-UHFFFAOYSA-O
MW178.23 g/mol
LogP0.90
Rot. Bonds6

About 3-carboxypropyl-(2-fluoroethyl)-dimethylazanium

3-carboxypropyl-(2-fluoroethyl)-dimethylazanium (PubChem CID 70673858) has the molecular formula C8H17FNO2+ and a molecular weight of 178.23 g/mol. Its IUPAC name is 3-carboxypropyl-(2-fluoroethyl)-dimethylazanium.

Molecular Properties

Compound Name3-carboxypropyl-(2-fluoroethyl)-dimethylazanium
PubChem CID70673858
Molecular FormulaC8H17FNO2+
Molecular Weight178.23 g/mol
Exact Mass178.12
IUPAC Name3-carboxypropyl-(2-fluoroethyl)-dimethylazanium
SMILESC[N+](C)(CCF)CCCC(=O)O
InChIInChI=1S/C8H16FNO2/c1-10(2,7-5-9)6-3-4-8(11)12/h3-7H2,1-2H3/p+1
InChIKeyQDYMCFLCMGVGMD-UHFFFAOYSA-O
XLogP0.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3-Carboxypropyl)trimethylammonium chloride
CID 22620
4-Trimethylammoniobutanoate
CID 134
4-(Dimethylamino)butyric acid hydrochloride
CID 12691640
1-(3-Carboxypropyl)-1-Methylpyrrolidin-1-Ium
CID 21578870
3-carboxy-N-(2-fluoroethyl)-N,N-dimethylpropan-1-aminium chloride
CID 70673857
Butyric acid, 4-(diethylamino)-
CID 44844
4-(Dimethylamino)butyric acid
CID 239820
4-(Dipropylamino)butanoic acid hydrochloride
CID 49860448
4-(Diethylamino)butanoic acid hydrochloride
CID 13795539
4-(1-Methylpyrrolidin-1-ium-1-yl)butanoic acid chloride
CID 90655224
4-[Ethyl(dimethyl)ammonio]butanoate
CID 51347808
Ethyl-Dimethyl-(4-Oxidanyl-4-Oxidanylidene-Butyl)azanium
CID 51347809

Frequently Asked Questions

What is the IUPAC name of 3-carboxypropyl-(2-fluoroethyl)-dimethylazanium?
The IUPAC name of 3-carboxypropyl-(2-fluoroethyl)-dimethylazanium (CID 70673858) is 3-carboxypropyl-(2-fluoroethyl)-dimethylazanium.
What is the SMILES notation for 3-carboxypropyl-(2-fluoroethyl)-dimethylazanium?
The canonical SMILES for 3-carboxypropyl-(2-fluoroethyl)-dimethylazanium is C[N+](C)(CCF)CCCC(=O)O.
What is the InChIKey of 3-carboxypropyl-(2-fluoroethyl)-dimethylazanium?
The InChIKey is QDYMCFLCMGVGMD-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H16FNO2/c1-10(2,7-5-9)6-3-4-8(11)12/h3-7H2,1-2H3/p+1.
What are the key properties of 3-carboxypropyl-(2-fluoroethyl)-dimethylazanium?
3-carboxypropyl-(2-fluoroethyl)-dimethylazanium has a molecular weight of 178.23 g/mol, XLogP of 0.90, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxypropyl-(2-fluoroethyl)-dimethylazanium is sourced from PubChem (CID 70673858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).