1-carboxypropyl(trimethyl)azanium;2,2,2-trifluoroacetate

C9H16F3NO4 — CID 87558210

IUPAC1-carboxypropyl(trimethyl)azanium;2,2,2-trifluoroacetate
SMILESCCC(C(=O)O)[N+](C)(C)C.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H15NO2.C2HF3O2/c1-5-6(7(9)10)8(2,3)4;3-2(4,5)1(6)7/h6H,5H2,1-4H3;(H,6,7)
InChIKeyYTBUYQAVTNCNFP-UHFFFAOYSA-N
MW259.22 g/mol
LogP-0.15
Rot. Bonds3

About 1-carboxypropyl(trimethyl)azanium;2,2,2-trifluoroacetate

1-carboxypropyl(trimethyl)azanium;2,2,2-trifluoroacetate (PubChem CID 87558210) has the molecular formula C9H16F3NO4 and a molecular weight of 259.22 g/mol. Its IUPAC name is 1-carboxypropyl(trimethyl)azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-carboxypropyl(trimethyl)azanium;2,2,2-trifluoroacetate
PubChem CID87558210
Molecular FormulaC9H16F3NO4
Molecular Weight259.22 g/mol
Exact Mass259.10
IUPAC Name1-carboxypropyl(trimethyl)azanium;2,2,2-trifluoroacetate
SMILESCCC(C(=O)O)[N+](C)(C)C.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H15NO2.C2HF3O2/c1-5-6(7(9)10)8(2,3)4;3-2(4,5)1(6)7/h6H,5H2,1-4H3;(H,6,7)
InChIKeyYTBUYQAVTNCNFP-UHFFFAOYSA-N
XLogP-0.15
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(Diethylamino)butanoic acid hydrochloride
CID 54594122
2-(((Tert-butoxy)carbonyl)(methyl)amino)-4,4,4-trifluorobutanoic acid
CID 122703542
2-(Diethylamino)butanoic acid
CID 23290221
Tris(carboxymethyl)-(1-carboxypropyl)azanium
CID 54558405
2-[Bis(carboxymethyl)amino]butanoic acid
CID 22935674
(2S)-2-[bis(2-fluoroethyl)amino]-3-methylbutanoic acid
CID 54143768
2-(3,3-Difluoropyrrolidin-1-yl)butanoic acid
CID 67321754
2-[Bis(2-fluoroethyl)amino]-3-methylbutanoic acid
CID 76106701
1-Carboxypropyl(trimethyl)azanium;2,2,2-trifluoroacetic acid
CID 87558203
2-[2-[2-[Bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-4,4,4-trifluorobutanoic acid
CID 88458351
(2S)-2-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-methylamino]propanoic acid
CID 134423881
(2S)-2-[methyl(1,1,1-trifluorobutan-2-yl)amino]propanoic acid
CID 134423882

Frequently Asked Questions

What is the IUPAC name of 1-carboxypropyl(trimethyl)azanium;2,2,2-trifluoroacetate?
The IUPAC name of 1-carboxypropyl(trimethyl)azanium;2,2,2-trifluoroacetate (CID 87558210) is 1-carboxypropyl(trimethyl)azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for 1-carboxypropyl(trimethyl)azanium;2,2,2-trifluoroacetate?
The canonical SMILES for 1-carboxypropyl(trimethyl)azanium;2,2,2-trifluoroacetate is CCC(C(=O)O)[N+](C)(C)C.O=C([O-])C(F)(F)F.
What is the InChIKey of 1-carboxypropyl(trimethyl)azanium;2,2,2-trifluoroacetate?
The InChIKey is YTBUYQAVTNCNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2.C2HF3O2/c1-5-6(7(9)10)8(2,3)4;3-2(4,5)1(6)7/h6H,5H2,1-4H3;(H,6,7).
What are the key properties of 1-carboxypropyl(trimethyl)azanium;2,2,2-trifluoroacetate?
1-carboxypropyl(trimethyl)azanium;2,2,2-trifluoroacetate has a molecular weight of 259.22 g/mol, XLogP of -0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carboxypropyl(trimethyl)azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 87558210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).