3,3,3-trifluoro-2-(pentan-2-yloxymethyl)propanimidamide

C9H17F3N2O — CID 103371107

IUPAC3,3,3-trifluoro-2-(pentan-2-yloxymethyl)propanimidamide
SMILES[H]/N=C(\N)C(COC(C)CCC)C(F)(F)F
InChIInChI=1S/C9H17F3N2O/c1-3-4-6(2)15-5-7(8(13)14)9(10,11)12/h6-7H,3-5H2,1-2H3,(H3,13,14)
InChIKeyIYDZJIIPQSMLGE-UHFFFAOYSA-N
MW226.24 g/mol
LogP2.31
Rot. Bonds6

About 3,3,3-trifluoro-2-(pentan-2-yloxymethyl)propanimidamide

3,3,3-trifluoro-2-(pentan-2-yloxymethyl)propanimidamide (PubChem CID 103371107) has the molecular formula C9H17F3N2O and a molecular weight of 226.24 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(pentan-2-yloxymethyl)propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(pentan-2-yloxymethyl)propanimidamide
PubChem CID103371107
Molecular FormulaC9H17F3N2O
Molecular Weight226.24 g/mol
Exact Mass226.13
IUPAC Name3,3,3-trifluoro-2-(pentan-2-yloxymethyl)propanimidamide
SMILES[H]/N=C(\N)C(COC(C)CCC)C(F)(F)F
InChIInChI=1S/C9H17F3N2O/c1-3-4-6(2)15-5-7(8(13)14)9(10,11)12/h6-7H,3-5H2,1-2H3,(H3,13,14)
InChIKeyIYDZJIIPQSMLGE-UHFFFAOYSA-N
XLogP2.31
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 52.31
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 3,3,3-trifluoro-2-(pentan-2-yloxymethyl)propanimidamide?
The IUPAC name of 3,3,3-trifluoro-2-(pentan-2-yloxymethyl)propanimidamide (CID 103371107) is 3,3,3-trifluoro-2-(pentan-2-yloxymethyl)propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-2-(pentan-2-yloxymethyl)propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-2-(pentan-2-yloxymethyl)propanimidamide is [H]/N=C(\N)C(COC(C)CCC)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(pentan-2-yloxymethyl)propanimidamide?
The InChIKey is IYDZJIIPQSMLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O/c1-3-4-6(2)15-5-7(8(13)14)9(10,11)12/h6-7H,3-5H2,1-2H3,(H3,13,14).
What are the key properties of 3,3,3-trifluoro-2-(pentan-2-yloxymethyl)propanimidamide?
3,3,3-trifluoro-2-(pentan-2-yloxymethyl)propanimidamide has a molecular weight of 226.24 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(pentan-2-yloxymethyl)propanimidamide is sourced from PubChem (CID 103371107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).