5-[(E)-but-2-enoxy]-2,4-difluoroaniline

C10H11F2NO — CID 131235553

IUPAC5-[(E)-but-2-enoxy]-2,4-difluoroaniline
SMILESC/C=C/COc1cc(N)c(F)cc1F
InChIInChI=1S/C10H11F2NO/c1-2-3-4-14-10-6-9(13)7(11)5-8(10)12/h2-3,5-6H,4,13H2,1H3/b3-2+
InChIKeyZKFAJXCGLZAOQB-NSCUHMNNSA-N
MW199.20 g/mol
LogP2.50
Rot. Bonds3

About 5-[(E)-but-2-enoxy]-2,4-difluoroaniline

5-[(E)-but-2-enoxy]-2,4-difluoroaniline (PubChem CID 131235553) has the molecular formula C10H11F2NO and a molecular weight of 199.20 g/mol. Its IUPAC name is 5-[(E)-but-2-enoxy]-2,4-difluoroaniline.

Molecular Properties

Compound Name5-[(E)-but-2-enoxy]-2,4-difluoroaniline
PubChem CID131235553
Molecular FormulaC10H11F2NO
Molecular Weight199.20 g/mol
Exact Mass199.08
IUPAC Name5-[(E)-but-2-enoxy]-2,4-difluoroaniline
SMILESC/C=C/COc1cc(N)c(F)cc1F
InChIInChI=1S/C10H11F2NO/c1-2-3-4-14-10-6-9(13)7(11)5-8(10)12/h2-3,5-6H,4,13H2,1H3/b3-2+
InChIKeyZKFAJXCGLZAOQB-NSCUHMNNSA-N
XLogP2.50
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.20
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-but-2-enoxy]-2,4-difluoroaniline?
The IUPAC name of 5-[(E)-but-2-enoxy]-2,4-difluoroaniline (CID 131235553) is 5-[(E)-but-2-enoxy]-2,4-difluoroaniline.
What is the SMILES notation for 5-[(E)-but-2-enoxy]-2,4-difluoroaniline?
The canonical SMILES for 5-[(E)-but-2-enoxy]-2,4-difluoroaniline is C/C=C/COc1cc(N)c(F)cc1F.
What is the InChIKey of 5-[(E)-but-2-enoxy]-2,4-difluoroaniline?
The InChIKey is ZKFAJXCGLZAOQB-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H11F2NO/c1-2-3-4-14-10-6-9(13)7(11)5-8(10)12/h2-3,5-6H,4,13H2,1H3/b3-2+.
What are the key properties of 5-[(E)-but-2-enoxy]-2,4-difluoroaniline?
5-[(E)-but-2-enoxy]-2,4-difluoroaniline has a molecular weight of 199.20 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-but-2-enoxy]-2,4-difluoroaniline is sourced from PubChem (CID 131235553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).