methanimidamide;propan-2-ol;2,2,2-trifluoroacetic acid

C6H13F3N2O3 — CID 175427040

IUPACmethanimidamide;propan-2-ol;2,2,2-trifluoroacetic acid
SMILESCC(C)O.O=C(O)C(F)(F)F.[H]/N=C/N
InChIInChI=1S/C3H8O.C2HF3O2.CH4N2/c1-3(2)4;3-2(4,5)1(6)7;2-1-3/h3-4H,1-2H3;(H,6,7);1H,(H3,2,3)
InChIKeyWEUUBIJIXNNCRD-UHFFFAOYSA-N
MW218.17 g/mol
LogP0.57
Rot. Bonds

About methanimidamide;propan-2-ol;2,2,2-trifluoroacetic acid

methanimidamide;propan-2-ol;2,2,2-trifluoroacetic acid (PubChem CID 175427040) has the molecular formula C6H13F3N2O3 and a molecular weight of 218.17 g/mol. Its IUPAC name is methanimidamide;propan-2-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethanimidamide;propan-2-ol;2,2,2-trifluoroacetic acid
PubChem CID175427040
Molecular FormulaC6H13F3N2O3
Molecular Weight218.17 g/mol
Exact Mass218.09
IUPAC Namemethanimidamide;propan-2-ol;2,2,2-trifluoroacetic acid
SMILESCC(C)O.O=C(O)C(F)(F)F.[H]/N=C/N
InChIInChI=1S/C3H8O.C2HF3O2.CH4N2/c1-3(2)4;3-2(4,5)1(6)7;2-1-3/h3-4H,1-2H3;(H,6,7);1H,(H3,2,3)
InChIKeyWEUUBIJIXNNCRD-UHFFFAOYSA-N
XLogP0.57
TPSA107.40 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.17
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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 methanimidamide;propan-2-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of methanimidamide;propan-2-ol;2,2,2-trifluoroacetic acid (CID 175427040) is methanimidamide;propan-2-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methanimidamide;propan-2-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for methanimidamide;propan-2-ol;2,2,2-trifluoroacetic acid is CC(C)O.O=C(O)C(F)(F)F.[H]/N=C/N.
What is the InChIKey of methanimidamide;propan-2-ol;2,2,2-trifluoroacetic acid?
The InChIKey is WEUUBIJIXNNCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O.C2HF3O2.CH4N2/c1-3(2)4;3-2(4,5)1(6)7;2-1-3/h3-4H,1-2H3;(H,6,7);1H,(H3,2,3).
What are the key properties of methanimidamide;propan-2-ol;2,2,2-trifluoroacetic acid?
methanimidamide;propan-2-ol;2,2,2-trifluoroacetic acid has a molecular weight of 218.17 g/mol, XLogP of 0.57, 0 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanimidamide;propan-2-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175427040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).