2-(butan-2-yloxymethyl)-3,3,3-trifluoropropanimidamide

C8H15F3N2O — CID 103371002

IUPAC2-(butan-2-yloxymethyl)-3,3,3-trifluoropropanimidamide
SMILES[H]/N=C(\N)C(COC(C)CC)C(F)(F)F
InChIInChI=1S/C8H15F3N2O/c1-3-5(2)14-4-6(7(12)13)8(9,10)11/h5-6H,3-4H2,1-2H3,(H3,12,13)
InChIKeyJNCWSSHCMLDUFT-UHFFFAOYSA-N
MW212.21 g/mol
LogP1.92
Rot. Bonds5

About 2-(butan-2-yloxymethyl)-3,3,3-trifluoropropanimidamide

2-(butan-2-yloxymethyl)-3,3,3-trifluoropropanimidamide (PubChem CID 103371002) has the molecular formula C8H15F3N2O and a molecular weight of 212.21 g/mol. Its IUPAC name is 2-(butan-2-yloxymethyl)-3,3,3-trifluoropropanimidamide.

Molecular Properties

Compound Name2-(butan-2-yloxymethyl)-3,3,3-trifluoropropanimidamide
PubChem CID103371002
Molecular FormulaC8H15F3N2O
Molecular Weight212.21 g/mol
Exact Mass212.11
IUPAC Name2-(butan-2-yloxymethyl)-3,3,3-trifluoropropanimidamide
SMILES[H]/N=C(\N)C(COC(C)CC)C(F)(F)F
InChIInChI=1S/C8H15F3N2O/c1-3-5(2)14-4-6(7(12)13)8(9,10)11/h5-6H,3-4H2,1-2H3,(H3,12,13)
InChIKeyJNCWSSHCMLDUFT-UHFFFAOYSA-N
XLogP1.92
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 51.92
H-Bond Donors ≤ 52
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 2-(butan-2-yloxymethyl)-3,3,3-trifluoropropanimidamide?
The IUPAC name of 2-(butan-2-yloxymethyl)-3,3,3-trifluoropropanimidamide (CID 103371002) is 2-(butan-2-yloxymethyl)-3,3,3-trifluoropropanimidamide.
What is the SMILES notation for 2-(butan-2-yloxymethyl)-3,3,3-trifluoropropanimidamide?
The canonical SMILES for 2-(butan-2-yloxymethyl)-3,3,3-trifluoropropanimidamide is [H]/N=C(\N)C(COC(C)CC)C(F)(F)F.
What is the InChIKey of 2-(butan-2-yloxymethyl)-3,3,3-trifluoropropanimidamide?
The InChIKey is JNCWSSHCMLDUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2O/c1-3-5(2)14-4-6(7(12)13)8(9,10)11/h5-6H,3-4H2,1-2H3,(H3,12,13).
What are the key properties of 2-(butan-2-yloxymethyl)-3,3,3-trifluoropropanimidamide?
2-(butan-2-yloxymethyl)-3,3,3-trifluoropropanimidamide has a molecular weight of 212.21 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-yloxymethyl)-3,3,3-trifluoropropanimidamide is sourced from PubChem (CID 103371002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).