N'-hydroxy-2-(3,3,3-trifluoropropylamino)butanimidamide

C7H14F3N3O — CID 77030782

IUPACN'-hydroxy-2-(3,3,3-trifluoropropylamino)butanimidamide
SMILESCCC(NCCC(F)(F)F)C(N)=NO
InChIInChI=1S/C7H14F3N3O/c1-2-5(6(11)13-14)12-4-3-7(8,9)10/h5,12,14H,2-4H2,1H3,(H2,11,13)
InChIKeyIRVVGIYARFPTFD-UHFFFAOYSA-N
MW213.20 g/mol
LogP1.05
Rot. Bonds5

About N'-hydroxy-2-(3,3,3-trifluoropropylamino)butanimidamide

N'-hydroxy-2-(3,3,3-trifluoropropylamino)butanimidamide (PubChem CID 77030782) has the molecular formula C7H14F3N3O and a molecular weight of 213.20 g/mol. Its IUPAC name is N'-hydroxy-2-(3,3,3-trifluoropropylamino)butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-(3,3,3-trifluoropropylamino)butanimidamide
PubChem CID77030782
Molecular FormulaC7H14F3N3O
Molecular Weight213.20 g/mol
Exact Mass213.11
IUPAC NameN'-hydroxy-2-(3,3,3-trifluoropropylamino)butanimidamide
SMILESCCC(NCCC(F)(F)F)C(N)=NO
InChIInChI=1S/C7H14F3N3O/c1-2-5(6(11)13-14)12-4-3-7(8,9)10/h5,12,14H,2-4H2,1H3,(H2,11,13)
InChIKeyIRVVGIYARFPTFD-UHFFFAOYSA-N
XLogP1.05
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.20
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-(3,3,3-trifluoropropylamino)butanimidamide?
The IUPAC name of N'-hydroxy-2-(3,3,3-trifluoropropylamino)butanimidamide (CID 77030782) is N'-hydroxy-2-(3,3,3-trifluoropropylamino)butanimidamide.
What is the SMILES notation for N'-hydroxy-2-(3,3,3-trifluoropropylamino)butanimidamide?
The canonical SMILES for N'-hydroxy-2-(3,3,3-trifluoropropylamino)butanimidamide is CCC(NCCC(F)(F)F)C(N)=NO.
What is the InChIKey of N'-hydroxy-2-(3,3,3-trifluoropropylamino)butanimidamide?
The InChIKey is IRVVGIYARFPTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14F3N3O/c1-2-5(6(11)13-14)12-4-3-7(8,9)10/h5,12,14H,2-4H2,1H3,(H2,11,13).
What are the key properties of N'-hydroxy-2-(3,3,3-trifluoropropylamino)butanimidamide?
N'-hydroxy-2-(3,3,3-trifluoropropylamino)butanimidamide has a molecular weight of 213.20 g/mol, XLogP of 1.05, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-(3,3,3-trifluoropropylamino)butanimidamide is sourced from PubChem (CID 77030782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).