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

C8H17F3N2O2 — CID 140851931

IUPAC3-aminopropyl(trimethyl)azanium;2,2,2-trifluoroacetate
SMILESC[N+](C)(C)CCCN.O=C([O-])C(F)(F)F
InChIInChI=1S/C6H17N2.C2HF3O2/c1-8(2,3)6-4-5-7;3-2(4,5)1(6)7/h4-7H2,1-3H3;(H,6,7)/q+1;/p-1
InChIKeyAMKHMAVAAKSCGO-UHFFFAOYSA-M
MW230.23 g/mol
LogP-0.66
Rot. Bonds3

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

3-aminopropyl(trimethyl)azanium;2,2,2-trifluoroacetate (PubChem CID 140851931) has the molecular formula C8H17F3N2O2 and a molecular weight of 230.23 g/mol. Its IUPAC name is 3-aminopropyl(trimethyl)azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-aminopropyl(trimethyl)azanium;2,2,2-trifluoroacetate
PubChem CID140851931
Molecular FormulaC8H17F3N2O2
Molecular Weight230.23 g/mol
Exact Mass230.12
IUPAC Name3-aminopropyl(trimethyl)azanium;2,2,2-trifluoroacetate
SMILESC[N+](C)(C)CCCN.O=C([O-])C(F)(F)F
InChIInChI=1S/C6H17N2.C2HF3O2/c1-8(2,3)6-4-5-7;3-2(4,5)1(6)7/h4-7H2,1-3H3;(H,6,7)/q+1;/p-1
InChIKeyAMKHMAVAAKSCGO-UHFFFAOYSA-M
XLogP-0.66
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 5-0.66
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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Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl(trimethyl)azanium;2,2,2-trifluoroacetate?
The IUPAC name of 3-aminopropyl(trimethyl)azanium;2,2,2-trifluoroacetate (CID 140851931) is 3-aminopropyl(trimethyl)azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-aminopropyl(trimethyl)azanium;2,2,2-trifluoroacetate?
The canonical SMILES for 3-aminopropyl(trimethyl)azanium;2,2,2-trifluoroacetate is C[N+](C)(C)CCCN.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-aminopropyl(trimethyl)azanium;2,2,2-trifluoroacetate?
The InChIKey is AMKHMAVAAKSCGO-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H17N2.C2HF3O2/c1-8(2,3)6-4-5-7;3-2(4,5)1(6)7/h4-7H2,1-3H3;(H,6,7)/q+1;/p-1.
What are the key properties of 3-aminopropyl(trimethyl)azanium;2,2,2-trifluoroacetate?
3-aminopropyl(trimethyl)azanium;2,2,2-trifluoroacetate has a molecular weight of 230.23 g/mol, XLogP of -0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl(trimethyl)azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 140851931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).