2-(1,4-diazepan-1-ium-1-yl)propan-1-ol;2,2,2-trifluoroacetate

C10H19F3N2O3 — CID 159286480

IUPAC2-(1,4-diazepan-1-ium-1-yl)propan-1-ol;2,2,2-trifluoroacetate
SMILESCC(CO)[NH+]1CCCNCC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C8H18N2O.C2HF3O2/c1-8(7-11)10-5-2-3-9-4-6-10;3-2(4,5)1(6)7/h8-9,11H,2-7H2,1H3;(H,6,7)
InChIKeyKZOQNEJPKJZPCZ-UHFFFAOYSA-N
MW272.27 g/mol
LogP-2.46
Rot. Bonds2

About 2-(1,4-diazepan-1-ium-1-yl)propan-1-ol;2,2,2-trifluoroacetate

2-(1,4-diazepan-1-ium-1-yl)propan-1-ol;2,2,2-trifluoroacetate (PubChem CID 159286480) has the molecular formula C10H19F3N2O3 and a molecular weight of 272.27 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-ium-1-yl)propan-1-ol;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-(1,4-diazepan-1-ium-1-yl)propan-1-ol;2,2,2-trifluoroacetate
PubChem CID159286480
Molecular FormulaC10H19F3N2O3
Molecular Weight272.27 g/mol
Exact Mass272.13
IUPAC Name2-(1,4-diazepan-1-ium-1-yl)propan-1-ol;2,2,2-trifluoroacetate
SMILESCC(CO)[NH+]1CCCNCC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C8H18N2O.C2HF3O2/c1-8(7-11)10-5-2-3-9-4-6-10;3-2(4,5)1(6)7/h8-9,11H,2-7H2,1H3;(H,6,7)
InChIKeyKZOQNEJPKJZPCZ-UHFFFAOYSA-N
XLogP-2.46
TPSA76.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 5-2.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-ium-1-yl)propan-1-ol;2,2,2-trifluoroacetate?
The IUPAC name of 2-(1,4-diazepan-1-ium-1-yl)propan-1-ol;2,2,2-trifluoroacetate (CID 159286480) is 2-(1,4-diazepan-1-ium-1-yl)propan-1-ol;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-(1,4-diazepan-1-ium-1-yl)propan-1-ol;2,2,2-trifluoroacetate?
The canonical SMILES for 2-(1,4-diazepan-1-ium-1-yl)propan-1-ol;2,2,2-trifluoroacetate is CC(CO)[NH+]1CCCNCC1.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-(1,4-diazepan-1-ium-1-yl)propan-1-ol;2,2,2-trifluoroacetate?
The InChIKey is KZOQNEJPKJZPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O.C2HF3O2/c1-8(7-11)10-5-2-3-9-4-6-10;3-2(4,5)1(6)7/h8-9,11H,2-7H2,1H3;(H,6,7).
What are the key properties of 2-(1,4-diazepan-1-ium-1-yl)propan-1-ol;2,2,2-trifluoroacetate?
2-(1,4-diazepan-1-ium-1-yl)propan-1-ol;2,2,2-trifluoroacetate has a molecular weight of 272.27 g/mol, XLogP of -2.46, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-ium-1-yl)propan-1-ol;2,2,2-trifluoroacetate is sourced from PubChem (CID 159286480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).