1-butyl-1-methylazepan-1-ium;2,2,2-trifluoroacetate

C13H24F3NO2 — CID 66778794

IUPAC1-butyl-1-methylazepan-1-ium;2,2,2-trifluoroacetate
SMILESCCCC[N+]1(C)CCCCCC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C11H24N.C2HF3O2/c1-3-4-9-12(2)10-7-5-6-8-11-12;3-2(4,5)1(6)7/h3-11H2,1-2H3;(H,6,7)/q+1;/p-1
InChIKeyCCPQJQRPZLSZDQ-UHFFFAOYSA-M
MW283.33 g/mol
LogP2.11
Rot. Bonds3

About 1-butyl-1-methylazepan-1-ium;2,2,2-trifluoroacetate

1-butyl-1-methylazepan-1-ium;2,2,2-trifluoroacetate (PubChem CID 66778794) has the molecular formula C13H24F3NO2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 1-butyl-1-methylazepan-1-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-butyl-1-methylazepan-1-ium;2,2,2-trifluoroacetate
PubChem CID66778794
Molecular FormulaC13H24F3NO2
Molecular Weight283.33 g/mol
Exact Mass283.18
IUPAC Name1-butyl-1-methylazepan-1-ium;2,2,2-trifluoroacetate
SMILESCCCC[N+]1(C)CCCCCC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C11H24N.C2HF3O2/c1-3-4-9-12(2)10-7-5-6-8-11-12;3-2(4,5)1(6)7/h3-11H2,1-2H3;(H,6,7)/q+1;/p-1
InChIKeyCCPQJQRPZLSZDQ-UHFFFAOYSA-M
XLogP2.11
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-butyl-1-methylazepan-1-ium;2,2,2-trifluoroacetate?
The IUPAC name of 1-butyl-1-methylazepan-1-ium;2,2,2-trifluoroacetate (CID 66778794) is 1-butyl-1-methylazepan-1-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 1-butyl-1-methylazepan-1-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 1-butyl-1-methylazepan-1-ium;2,2,2-trifluoroacetate is CCCC[N+]1(C)CCCCCC1.O=C([O-])C(F)(F)F.
What is the InChIKey of 1-butyl-1-methylazepan-1-ium;2,2,2-trifluoroacetate?
The InChIKey is CCPQJQRPZLSZDQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H24N.C2HF3O2/c1-3-4-9-12(2)10-7-5-6-8-11-12;3-2(4,5)1(6)7/h3-11H2,1-2H3;(H,6,7)/q+1;/p-1.
What are the key properties of 1-butyl-1-methylazepan-1-ium;2,2,2-trifluoroacetate?
1-butyl-1-methylazepan-1-ium;2,2,2-trifluoroacetate has a molecular weight of 283.33 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-methylazepan-1-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 66778794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).