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

C9H16F3NO4 — CID 87558206

IUPAC3-carboxypropyl(trimethyl)azanium;2,2,2-trifluoroacetate
SMILESC[N+](C)(C)CCCC(=O)O.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H15NO2.C2HF3O2/c1-8(2,3)6-4-5-7(9)10;3-2(4,5)1(6)7/h4-6H2,1-3H3;(H,6,7)
InChIKeyUPYWJSKSXJUSHK-UHFFFAOYSA-N
MW259.22 g/mol
LogP-0.14
Rot. Bonds4

About 3-carboxypropyl(trimethyl)azanium;2,2,2-trifluoroacetate

3-carboxypropyl(trimethyl)azanium;2,2,2-trifluoroacetate (PubChem CID 87558206) has the molecular formula C9H16F3NO4 and a molecular weight of 259.22 g/mol. Its IUPAC name is 3-carboxypropyl(trimethyl)azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-carboxypropyl(trimethyl)azanium;2,2,2-trifluoroacetate
PubChem CID87558206
Molecular FormulaC9H16F3NO4
Molecular Weight259.22 g/mol
Exact Mass259.10
IUPAC Name3-carboxypropyl(trimethyl)azanium;2,2,2-trifluoroacetate
SMILESC[N+](C)(C)CCCC(=O)O.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H15NO2.C2HF3O2/c1-8(2,3)6-4-5-7(9)10;3-2(4,5)1(6)7/h4-6H2,1-3H3;(H,6,7)
InChIKeyUPYWJSKSXJUSHK-UHFFFAOYSA-N
XLogP-0.14
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 5-0.14
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

4-Trimethylammoniobutanoate
CID 134
3-Carboxy-N-(2-Fluoroethyl)-N,N-Dimethylpropan-1-Aminium
CID 70673858
3-carboxy-N-(2-fluoroethyl)-N,N-dimethylpropan-1-aminium chloride
CID 70673857
Butyric acid, 4-(diethylamino)-
CID 44844
4-(Dimethylamino)-2,2-difluorobutanoic acid;hydrochloride
CID 168160617
Ethyl-Dimethyl-(4-Oxidanyl-4-Oxidanylidene-Butyl)azanium
CID 51347809
4-(Dipropylamino)butanoic acid
CID 13735415
3-((Dimethylamino)methyl)-4,4-difluorobutanoic acid hydrochloride
CID 155819878
4-(Dimethylamino)-3,3-difluorobutanoic acid;hydrochloride
CID 177800019
3-Carboxypropyl(triethyl)azanium
CID 15278121
4-[3-Carboxypropyl(methyl)amino]butanoic acid
CID 20818054
4-[Bis(trifluoromethyl)amino]butanoic acid
CID 58019348

Frequently Asked Questions

What is the IUPAC name of 3-carboxypropyl(trimethyl)azanium;2,2,2-trifluoroacetate?
The IUPAC name of 3-carboxypropyl(trimethyl)azanium;2,2,2-trifluoroacetate (CID 87558206) is 3-carboxypropyl(trimethyl)azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-carboxypropyl(trimethyl)azanium;2,2,2-trifluoroacetate?
The canonical SMILES for 3-carboxypropyl(trimethyl)azanium;2,2,2-trifluoroacetate is C[N+](C)(C)CCCC(=O)O.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-carboxypropyl(trimethyl)azanium;2,2,2-trifluoroacetate?
The InChIKey is UPYWJSKSXJUSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2.C2HF3O2/c1-8(2,3)6-4-5-7(9)10;3-2(4,5)1(6)7/h4-6H2,1-3H3;(H,6,7).
What are the key properties of 3-carboxypropyl(trimethyl)azanium;2,2,2-trifluoroacetate?
3-carboxypropyl(trimethyl)azanium;2,2,2-trifluoroacetate has a molecular weight of 259.22 g/mol, XLogP of -0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxypropyl(trimethyl)azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 87558206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).