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

C8H17ClFNO2 — CID 70673857

IUPAC3-carboxypropyl-(2-fluoroethyl)-dimethylazanium chloride
SMILESC[N+](C)(CCF)CCCC(=O)O.[Cl-]
InChIInChI=1S/C8H16FNO2.ClH/c1-10(2,7-5-9)6-3-4-8(11)12;/h3-7H2,1-2H3;1H
InChIKeyUBPQORNDGYKPKI-UHFFFAOYSA-N
MW213.68 g/mol
LogP-2.10
Rot. Bonds6

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

3-carboxypropyl-(2-fluoroethyl)-dimethylazanium chloride (PubChem CID 70673857) has the molecular formula C8H17ClFNO2 and a molecular weight of 213.68 g/mol. Its IUPAC name is 3-carboxypropyl-(2-fluoroethyl)-dimethylazanium chloride.

Molecular Properties

Compound Name3-carboxypropyl-(2-fluoroethyl)-dimethylazanium chloride
PubChem CID70673857
Molecular FormulaC8H17ClFNO2
Molecular Weight213.68 g/mol
Exact Mass213.09
IUPAC Name3-carboxypropyl-(2-fluoroethyl)-dimethylazanium chloride
SMILESC[N+](C)(CCF)CCCC(=O)O.[Cl-]
InChIInChI=1S/C8H16FNO2.ClH/c1-10(2,7-5-9)6-3-4-8(11)12;/h3-7H2,1-2H3;1H
InChIKeyUBPQORNDGYKPKI-UHFFFAOYSA-N
XLogP-2.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.68
LogP ≤ 5-2.10
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
3-Carboxy-N-(2-Fluoroethyl)-N,N-Dimethylpropan-1-Aminium
CID 70673858
4-(Dimethylamino)butyric acid hydrochloride
CID 12691640
1-(3-Carboxypropyl)-1-Methylpyrrolidin-1-Ium
CID 21578870
Butyric acid, 4-(diethylamino)-
CID 44844
4-(Dimethylamino)butyric acid
CID 239820
4-(Pyrrolidin-1-yl)butanoic acid hydrochloride
CID 14855682
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

Frequently Asked Questions

What is the IUPAC name of 3-carboxypropyl-(2-fluoroethyl)-dimethylazanium chloride?
The IUPAC name of 3-carboxypropyl-(2-fluoroethyl)-dimethylazanium chloride (CID 70673857) is 3-carboxypropyl-(2-fluoroethyl)-dimethylazanium chloride.
What is the SMILES notation for 3-carboxypropyl-(2-fluoroethyl)-dimethylazanium chloride?
The canonical SMILES for 3-carboxypropyl-(2-fluoroethyl)-dimethylazanium chloride is C[N+](C)(CCF)CCCC(=O)O.[Cl-].
What is the InChIKey of 3-carboxypropyl-(2-fluoroethyl)-dimethylazanium chloride?
The InChIKey is UBPQORNDGYKPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16FNO2.ClH/c1-10(2,7-5-9)6-3-4-8(11)12;/h3-7H2,1-2H3;1H.
What are the key properties of 3-carboxypropyl-(2-fluoroethyl)-dimethylazanium chloride?
3-carboxypropyl-(2-fluoroethyl)-dimethylazanium chloride has a molecular weight of 213.68 g/mol, XLogP of -2.10, 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 chloride is sourced from PubChem (CID 70673857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).