N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(trifluoromethyl)aniline

C15H11F3N2O2 — CID 15415759

IUPACN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccccc1N/N=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C15H11F3N2O2/c16-15(17,18)11-3-1-2-4-12(11)20-19-8-10-5-6-13-14(7-10)22-9-21-13/h1-8,20H,9H2/b19-8+
InChIKeyRNFDTZIHTYLSJR-UFWORHAWSA-N
MW308.26 g/mol
LogP3.88
Rot. Bonds3

About N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(trifluoromethyl)aniline

N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(trifluoromethyl)aniline (PubChem CID 15415759) has the molecular formula C15H11F3N2O2 and a molecular weight of 308.26 g/mol. Its IUPAC name is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(trifluoromethyl)aniline
PubChem CID15415759
Molecular FormulaC15H11F3N2O2
Molecular Weight308.26 g/mol
Exact Mass308.08
IUPAC NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccccc1N/N=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C15H11F3N2O2/c16-15(17,18)11-3-1-2-4-12(11)20-19-8-10-5-6-13-14(7-10)22-9-21-13/h1-8,20H,9H2/b19-8+
InChIKeyRNFDTZIHTYLSJR-UFWORHAWSA-N
XLogP3.88
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(trifluoromethyl)aniline?
The IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(trifluoromethyl)aniline (CID 15415759) is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(trifluoromethyl)aniline?
The canonical SMILES for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(trifluoromethyl)aniline is FC(F)(F)c1ccccc1N/N=C/c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(trifluoromethyl)aniline?
The InChIKey is RNFDTZIHTYLSJR-UFWORHAWSA-N. The full InChI is InChI=1S/C15H11F3N2O2/c16-15(17,18)11-3-1-2-4-12(11)20-19-8-10-5-6-13-14(7-10)22-9-21-13/h1-8,20H,9H2/b19-8+.
What are the key properties of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(trifluoromethyl)aniline?
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(trifluoromethyl)aniline has a molecular weight of 308.26 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 15415759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).