propanimidamide;2,2,2-trifluoroacetic acid

C5H9F3N2O2 — CID 87679241

IUPACpropanimidamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(/N)CC
InChIInChI=1S/C3H8N2.C2HF3O2/c1-2-3(4)5;3-2(4,5)1(6)7/h2H2,1H3,(H3,4,5);(H,6,7)
InChIKeyBBZVOQQPEFXSMJ-UHFFFAOYSA-N
MW186.13 g/mol
LogP0.97
Rot. Bonds1

About propanimidamide;2,2,2-trifluoroacetic acid

propanimidamide;2,2,2-trifluoroacetic acid (PubChem CID 87679241) has the molecular formula C5H9F3N2O2 and a molecular weight of 186.13 g/mol. Its IUPAC name is propanimidamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namepropanimidamide;2,2,2-trifluoroacetic acid
PubChem CID87679241
Molecular FormulaC5H9F3N2O2
Molecular Weight186.13 g/mol
Exact Mass186.06
IUPAC Namepropanimidamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(/N)CC
InChIInChI=1S/C3H8N2.C2HF3O2/c1-2-3(4)5;3-2(4,5)1(6)7/h2H2,1H3,(H3,4,5);(H,6,7)
InChIKeyBBZVOQQPEFXSMJ-UHFFFAOYSA-N
XLogP0.97
TPSA87.17 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.13
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propanimidamide;2,2,2-trifluoroacetic acid?
The IUPAC name of propanimidamide;2,2,2-trifluoroacetic acid (CID 87679241) is propanimidamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for propanimidamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for propanimidamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(/N)CC.
What is the InChIKey of propanimidamide;2,2,2-trifluoroacetic acid?
The InChIKey is BBZVOQQPEFXSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8N2.C2HF3O2/c1-2-3(4)5;3-2(4,5)1(6)7/h2H2,1H3,(H3,4,5);(H,6,7).
What are the key properties of propanimidamide;2,2,2-trifluoroacetic acid?
propanimidamide;2,2,2-trifluoroacetic acid has a molecular weight of 186.13 g/mol, XLogP of 0.97, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propanimidamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87679241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).