(3E)-3-[[4-(trifluoromethyl)phenyl]methoxyimino]propan-1-amine

C11H13F3N2O — CID 58684240

IUPAC(3E)-3-[[4-(trifluoromethyl)phenyl]methoxyimino]propan-1-amine
SMILESNCC/C=N/OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H13F3N2O/c12-11(13,14)10-4-2-9(3-5-10)8-17-16-7-1-6-15/h2-5,7H,1,6,8,15H2/b16-7+
InChIKeyREKWBQVUSRKELK-FRKPEAEDSA-N
MW246.23 g/mol
LogP2.56
Rot. Bonds5

About (3E)-3-[[4-(trifluoromethyl)phenyl]methoxyimino]propan-1-amine

(3E)-3-[[4-(trifluoromethyl)phenyl]methoxyimino]propan-1-amine (PubChem CID 58684240) has the molecular formula C11H13F3N2O and a molecular weight of 246.23 g/mol. Its IUPAC name is (3E)-3-[[4-(trifluoromethyl)phenyl]methoxyimino]propan-1-amine.

Molecular Properties

Compound Name(3E)-3-[[4-(trifluoromethyl)phenyl]methoxyimino]propan-1-amine
PubChem CID58684240
Molecular FormulaC11H13F3N2O
Molecular Weight246.23 g/mol
Exact Mass246.10
IUPAC Name(3E)-3-[[4-(trifluoromethyl)phenyl]methoxyimino]propan-1-amine
SMILESNCC/C=N/OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H13F3N2O/c12-11(13,14)10-4-2-9(3-5-10)8-17-16-7-1-6-15/h2-5,7H,1,6,8,15H2/b16-7+
InChIKeyREKWBQVUSRKELK-FRKPEAEDSA-N
XLogP2.56
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 (3E)-3-[[4-(trifluoromethyl)phenyl]methoxyimino]propan-1-amine?
The IUPAC name of (3E)-3-[[4-(trifluoromethyl)phenyl]methoxyimino]propan-1-amine (CID 58684240) is (3E)-3-[[4-(trifluoromethyl)phenyl]methoxyimino]propan-1-amine.
What is the SMILES notation for (3E)-3-[[4-(trifluoromethyl)phenyl]methoxyimino]propan-1-amine?
The canonical SMILES for (3E)-3-[[4-(trifluoromethyl)phenyl]methoxyimino]propan-1-amine is NCC/C=N/OCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (3E)-3-[[4-(trifluoromethyl)phenyl]methoxyimino]propan-1-amine?
The InChIKey is REKWBQVUSRKELK-FRKPEAEDSA-N. The full InChI is InChI=1S/C11H13F3N2O/c12-11(13,14)10-4-2-9(3-5-10)8-17-16-7-1-6-15/h2-5,7H,1,6,8,15H2/b16-7+.
What are the key properties of (3E)-3-[[4-(trifluoromethyl)phenyl]methoxyimino]propan-1-amine?
(3E)-3-[[4-(trifluoromethyl)phenyl]methoxyimino]propan-1-amine has a molecular weight of 246.23 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-(trifluoromethyl)phenyl]methoxyimino]propan-1-amine is sourced from PubChem (CID 58684240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).