azocan-1-ium;2,2,2-trifluoroacetate

C9H16F3NO2 — CID 162469038

IUPACazocan-1-ium;2,2,2-trifluoroacetate
SMILESC1CCC[NH2+]CCC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H15N.C2HF3O2/c1-2-4-6-8-7-5-3-1;3-2(4,5)1(6)7/h8H,1-7H2;(H,6,7)
InChIKeyCGHDYKLFCGQCHN-UHFFFAOYSA-N
MW227.23 g/mol
LogP-0.19
Rot. Bonds

About azocan-1-ium;2,2,2-trifluoroacetate

azocan-1-ium;2,2,2-trifluoroacetate (PubChem CID 162469038) has the molecular formula C9H16F3NO2 and a molecular weight of 227.23 g/mol. Its IUPAC name is azocan-1-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Nameazocan-1-ium;2,2,2-trifluoroacetate
PubChem CID162469038
Molecular FormulaC9H16F3NO2
Molecular Weight227.23 g/mol
Exact Mass227.11
IUPAC Nameazocan-1-ium;2,2,2-trifluoroacetate
SMILESC1CCC[NH2+]CCC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H15N.C2HF3O2/c1-2-4-6-8-7-5-3-1;3-2(4,5)1(6)7/h8H,1-7H2;(H,6,7)
InChIKeyCGHDYKLFCGQCHN-UHFFFAOYSA-N
XLogP-0.19
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

bis(piperidin-1-ium) diacetate
CID 141266266
samarium;bis(2,2,2-trifluoroacetate)
CID 22462012
magnesium bis(2,2,2-trifluoroacetate)
CID 11139550
zinc 2,2,2-trifluoroacetate
CID 22604677
sodium 2,2,2-trifluoroacetate
CID 517019
iodanium;silver;bis(2,2,2-trifluoroacetate)
CID 158821992
copper(1+);2,2,2-trifluoroacetate;tetrahydrate
CID 175128505
oxygen(2-);titanium(4+);2,2,2-trifluoroacetate
CID 157418814
sodium;2,2,2-trifluoroacetate;hydrate
CID 141088528
cyclohexylazanium;2,2,2-trifluoroacetate
CID 69179131
2,2,2-trifluoroacetate acetate
CID 19379527
copper;barium(2+);gadolinium(3+);heptakis(2,2,2-trifluoroacetate)
CID 174678543

Frequently Asked Questions

What is the IUPAC name of azocan-1-ium;2,2,2-trifluoroacetate?
The IUPAC name of azocan-1-ium;2,2,2-trifluoroacetate (CID 162469038) is azocan-1-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for azocan-1-ium;2,2,2-trifluoroacetate?
The canonical SMILES for azocan-1-ium;2,2,2-trifluoroacetate is C1CCC[NH2+]CCC1.O=C([O-])C(F)(F)F.
What is the InChIKey of azocan-1-ium;2,2,2-trifluoroacetate?
The InChIKey is CGHDYKLFCGQCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N.C2HF3O2/c1-2-4-6-8-7-5-3-1;3-2(4,5)1(6)7/h8H,1-7H2;(H,6,7).
What are the key properties of azocan-1-ium;2,2,2-trifluoroacetate?
azocan-1-ium;2,2,2-trifluoroacetate has a molecular weight of 227.23 g/mol, XLogP of -0.19, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azocan-1-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 162469038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).