azepan-1-ium;2,2,2-trifluoroacetate

C8H14F3NO2 — CID 134716166

IUPACazepan-1-ium;2,2,2-trifluoroacetate
SMILESC1CCC[NH2+]CC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C6H13N.C2HF3O2/c1-2-4-6-7-5-3-1;3-2(4,5)1(6)7/h7H,1-6H2;(H,6,7)
InChIKeyVATOWPORUYVNMR-UHFFFAOYSA-N
MW213.20 g/mol
LogP-0.58
Rot. Bonds

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

azepan-1-ium;2,2,2-trifluoroacetate (PubChem CID 134716166) has the molecular formula C8H14F3NO2 and a molecular weight of 213.20 g/mol. Its IUPAC name is azepan-1-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Nameazepan-1-ium;2,2,2-trifluoroacetate
PubChem CID134716166
Molecular FormulaC8H14F3NO2
Molecular Weight213.20 g/mol
Exact Mass213.10
IUPAC Nameazepan-1-ium;2,2,2-trifluoroacetate
SMILESC1CCC[NH2+]CC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C6H13N.C2HF3O2/c1-2-4-6-7-5-3-1;3-2(4,5)1(6)7/h7H,1-6H2;(H,6,7)
InChIKeyVATOWPORUYVNMR-UHFFFAOYSA-N
XLogP-0.58
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.20
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of azepan-1-ium;2,2,2-trifluoroacetate?
The IUPAC name of azepan-1-ium;2,2,2-trifluoroacetate (CID 134716166) is azepan-1-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for azepan-1-ium;2,2,2-trifluoroacetate?
The canonical SMILES for azepan-1-ium;2,2,2-trifluoroacetate is C1CCC[NH2+]CC1.O=C([O-])C(F)(F)F.
What is the InChIKey of azepan-1-ium;2,2,2-trifluoroacetate?
The InChIKey is VATOWPORUYVNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N.C2HF3O2/c1-2-4-6-7-5-3-1;3-2(4,5)1(6)7/h7H,1-6H2;(H,6,7).
What are the key properties of azepan-1-ium;2,2,2-trifluoroacetate?
azepan-1-ium;2,2,2-trifluoroacetate has a molecular weight of 213.20 g/mol, XLogP of -0.58, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 134716166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).