[(4S)-1-(3-hydroxypropyl)azepan-4-yl]azanium;2,2,2-trifluoroacetate

C11H21F3N2O3 — CID 68713238

IUPAC[(4S)-1-(3-hydroxypropyl)azepan-4-yl]azanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[NH3+][C@H]1CCCN(CCCO)CC1
InChIInChI=1S/C9H20N2O.C2HF3O2/c10-9-3-1-5-11(7-4-9)6-2-8-12;3-2(4,5)1(6)7/h9,12H,1-8,10H2;(H,6,7)/t9-;/m0./s1
InChIKeyMUUMKPUWTBOBAP-FVGYRXGTSA-N
MW286.29 g/mol
LogP-1.24
Rot. Bonds3

About [(4S)-1-(3-hydroxypropyl)azepan-4-yl]azanium;2,2,2-trifluoroacetate

[(4S)-1-(3-hydroxypropyl)azepan-4-yl]azanium;2,2,2-trifluoroacetate (PubChem CID 68713238) has the molecular formula C11H21F3N2O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is [(4S)-1-(3-hydroxypropyl)azepan-4-yl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(4S)-1-(3-hydroxypropyl)azepan-4-yl]azanium;2,2,2-trifluoroacetate
PubChem CID68713238
Molecular FormulaC11H21F3N2O3
Molecular Weight286.29 g/mol
Exact Mass286.15
IUPAC Name[(4S)-1-(3-hydroxypropyl)azepan-4-yl]azanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[NH3+][C@H]1CCCN(CCCO)CC1
InChIInChI=1S/C9H20N2O.C2HF3O2/c10-9-3-1-5-11(7-4-9)6-2-8-12;3-2(4,5)1(6)7/h9,12H,1-8,10H2;(H,6,7)/t9-;/m0./s1
InChIKeyMUUMKPUWTBOBAP-FVGYRXGTSA-N
XLogP-1.24
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 5-1.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(4S)-1-(3-hydroxypropyl)azepan-4-yl]azanium;2,2,2-trifluoroacetate?
The IUPAC name of [(4S)-1-(3-hydroxypropyl)azepan-4-yl]azanium;2,2,2-trifluoroacetate (CID 68713238) is [(4S)-1-(3-hydroxypropyl)azepan-4-yl]azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [(4S)-1-(3-hydroxypropyl)azepan-4-yl]azanium;2,2,2-trifluoroacetate?
The canonical SMILES for [(4S)-1-(3-hydroxypropyl)azepan-4-yl]azanium;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.[NH3+][C@H]1CCCN(CCCO)CC1.
What is the InChIKey of [(4S)-1-(3-hydroxypropyl)azepan-4-yl]azanium;2,2,2-trifluoroacetate?
The InChIKey is MUUMKPUWTBOBAP-FVGYRXGTSA-N. The full InChI is InChI=1S/C9H20N2O.C2HF3O2/c10-9-3-1-5-11(7-4-9)6-2-8-12;3-2(4,5)1(6)7/h9,12H,1-8,10H2;(H,6,7)/t9-;/m0./s1.
What are the key properties of [(4S)-1-(3-hydroxypropyl)azepan-4-yl]azanium;2,2,2-trifluoroacetate?
[(4S)-1-(3-hydroxypropyl)azepan-4-yl]azanium;2,2,2-trifluoroacetate has a molecular weight of 286.29 g/mol, XLogP of -1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-1-(3-hydroxypropyl)azepan-4-yl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 68713238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).