3,3,3-trifluoro-N'-hydroxy-2-[(2-methylpropylamino)methyl]propanimidamide

C8H16F3N3O — CID 103369476

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[(2-methylpropylamino)methyl]propanimidamide
SMILESCC(C)CNCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C8H16F3N3O/c1-5(2)3-13-4-6(7(12)14-15)8(9,10)11/h5-6,13,15H,3-4H2,1-2H3,(H2,12,14)
InChIKeyINKRQBNTDWKCEU-UHFFFAOYSA-N
MW227.23 g/mol
LogP1.16
Rot. Bonds5

About 3,3,3-trifluoro-N'-hydroxy-2-[(2-methylpropylamino)methyl]propanimidamide

3,3,3-trifluoro-N'-hydroxy-2-[(2-methylpropylamino)methyl]propanimidamide (PubChem CID 103369476) has the molecular formula C8H16F3N3O and a molecular weight of 227.23 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-[(2-methylpropylamino)methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[(2-methylpropylamino)methyl]propanimidamide
PubChem CID103369476
Molecular FormulaC8H16F3N3O
Molecular Weight227.23 g/mol
Exact Mass227.12
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[(2-methylpropylamino)methyl]propanimidamide
SMILESCC(C)CNCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C8H16F3N3O/c1-5(2)3-13-4-6(7(12)14-15)8(9,10)11/h5-6,13,15H,3-4H2,1-2H3,(H2,12,14)
InChIKeyINKRQBNTDWKCEU-UHFFFAOYSA-N
XLogP1.16
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 51.16
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 3,3,3-trifluoro-N'-hydroxy-2-[(2-methylpropylamino)methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[(2-methylpropylamino)methyl]propanimidamide (CID 103369476) is 3,3,3-trifluoro-N'-hydroxy-2-[(2-methylpropylamino)methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[(2-methylpropylamino)methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[(2-methylpropylamino)methyl]propanimidamide is CC(C)CNCC(C(N)=NO)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[(2-methylpropylamino)methyl]propanimidamide?
The InChIKey is INKRQBNTDWKCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3N3O/c1-5(2)3-13-4-6(7(12)14-15)8(9,10)11/h5-6,13,15H,3-4H2,1-2H3,(H2,12,14).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[(2-methylpropylamino)methyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[(2-methylpropylamino)methyl]propanimidamide has a molecular weight of 227.23 g/mol, XLogP of 1.16, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N'-hydroxy-2-[(2-methylpropylamino)methyl]propanimidamide is sourced from PubChem (CID 103369476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).