2-[(E)-3-aminoprop-1-enyl]-4,5-difluorobenzaldehyde

C10H9F2NO — CID 117286617

IUPAC2-[(E)-3-aminoprop-1-enyl]-4,5-difluorobenzaldehyde
SMILESNC/C=C/c1cc(F)c(F)cc1C=O
InChIInChI=1S/C10H9F2NO/c11-9-4-7(2-1-3-13)8(6-14)5-10(9)12/h1-2,4-6H,3,13H2/b2-1+
InChIKeyVOSCTTLDVHCAEQ-OWOJBTEDSA-N
MW197.18 g/mol
LogP1.75
Rot. Bonds3

About 2-[(E)-3-aminoprop-1-enyl]-4,5-difluorobenzaldehyde

2-[(E)-3-aminoprop-1-enyl]-4,5-difluorobenzaldehyde (PubChem CID 117286617) has the molecular formula C10H9F2NO and a molecular weight of 197.18 g/mol. Its IUPAC name is 2-[(E)-3-aminoprop-1-enyl]-4,5-difluorobenzaldehyde.

Molecular Properties

Compound Name2-[(E)-3-aminoprop-1-enyl]-4,5-difluorobenzaldehyde
PubChem CID117286617
Molecular FormulaC10H9F2NO
Molecular Weight197.18 g/mol
Exact Mass197.07
IUPAC Name2-[(E)-3-aminoprop-1-enyl]-4,5-difluorobenzaldehyde
SMILESNC/C=C/c1cc(F)c(F)cc1C=O
InChIInChI=1S/C10H9F2NO/c11-9-4-7(2-1-3-13)8(6-14)5-10(9)12/h1-2,4-6H,3,13H2/b2-1+
InChIKeyVOSCTTLDVHCAEQ-OWOJBTEDSA-N
XLogP1.75
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.18
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(E)-3-aminoprop-1-enyl]-4,5-difluorobenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-aminoprop-1-enyl]-4,5-difluorobenzaldehyde?
The IUPAC name of 2-[(E)-3-aminoprop-1-enyl]-4,5-difluorobenzaldehyde (CID 117286617) is 2-[(E)-3-aminoprop-1-enyl]-4,5-difluorobenzaldehyde.
What is the SMILES notation for 2-[(E)-3-aminoprop-1-enyl]-4,5-difluorobenzaldehyde?
The canonical SMILES for 2-[(E)-3-aminoprop-1-enyl]-4,5-difluorobenzaldehyde is NC/C=C/c1cc(F)c(F)cc1C=O.
What is the InChIKey of 2-[(E)-3-aminoprop-1-enyl]-4,5-difluorobenzaldehyde?
The InChIKey is VOSCTTLDVHCAEQ-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H9F2NO/c11-9-4-7(2-1-3-13)8(6-14)5-10(9)12/h1-2,4-6H,3,13H2/b2-1+.
What are the key properties of 2-[(E)-3-aminoprop-1-enyl]-4,5-difluorobenzaldehyde?
2-[(E)-3-aminoprop-1-enyl]-4,5-difluorobenzaldehyde has a molecular weight of 197.18 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-aminoprop-1-enyl]-4,5-difluorobenzaldehyde is sourced from PubChem (CID 117286617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).