5-(prop-2-enoylamino)pentylazanium;2,2,2-trifluoroacetate

C10H17F3N2O3 — CID 87430412

IUPAC5-(prop-2-enoylamino)pentylazanium;2,2,2-trifluoroacetate
SMILESC=CC(=O)NCCCCC[NH3+].O=C([O-])C(F)(F)F
InChIInChI=1S/C8H16N2O.C2HF3O2/c1-2-8(11)10-7-5-3-4-6-9;3-2(4,5)1(6)7/h2H,1,3-7,9H2,(H,10,11);(H,6,7)
InChIKeyXIPJJUJXDITHKY-UHFFFAOYSA-N
MW270.25 g/mol
LogP-1.00
Rot. Bonds6

About 5-(prop-2-enoylamino)pentylazanium;2,2,2-trifluoroacetate

5-(prop-2-enoylamino)pentylazanium;2,2,2-trifluoroacetate (PubChem CID 87430412) has the molecular formula C10H17F3N2O3 and a molecular weight of 270.25 g/mol. Its IUPAC name is 5-(prop-2-enoylamino)pentylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name5-(prop-2-enoylamino)pentylazanium;2,2,2-trifluoroacetate
PubChem CID87430412
Molecular FormulaC10H17F3N2O3
Molecular Weight270.25 g/mol
Exact Mass270.12
IUPAC Name5-(prop-2-enoylamino)pentylazanium;2,2,2-trifluoroacetate
SMILESC=CC(=O)NCCCCC[NH3+].O=C([O-])C(F)(F)F
InChIInChI=1S/C8H16N2O.C2HF3O2/c1-2-8(11)10-7-5-3-4-6-9;3-2(4,5)1(6)7/h2H,1,3-7,9H2,(H,10,11);(H,6,7)
InChIKeyXIPJJUJXDITHKY-UHFFFAOYSA-N
XLogP-1.00
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 5-1.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(prop-2-enoylamino)pentylazanium;2,2,2-trifluoroacetate?
The IUPAC name of 5-(prop-2-enoylamino)pentylazanium;2,2,2-trifluoroacetate (CID 87430412) is 5-(prop-2-enoylamino)pentylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for 5-(prop-2-enoylamino)pentylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for 5-(prop-2-enoylamino)pentylazanium;2,2,2-trifluoroacetate is C=CC(=O)NCCCCC[NH3+].O=C([O-])C(F)(F)F.
What is the InChIKey of 5-(prop-2-enoylamino)pentylazanium;2,2,2-trifluoroacetate?
The InChIKey is XIPJJUJXDITHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O.C2HF3O2/c1-2-8(11)10-7-5-3-4-6-9;3-2(4,5)1(6)7/h2H,1,3-7,9H2,(H,10,11);(H,6,7).
What are the key properties of 5-(prop-2-enoylamino)pentylazanium;2,2,2-trifluoroacetate?
5-(prop-2-enoylamino)pentylazanium;2,2,2-trifluoroacetate has a molecular weight of 270.25 g/mol, XLogP of -1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(prop-2-enoylamino)pentylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 87430412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).