4-(4-amino-2,5-difluorophenyl)but-3-enal

C10H9F2NO — CID 170481917

IUPAC4-(4-amino-2,5-difluorophenyl)but-3-enal
SMILESNc1cc(F)c(C=CCC=O)cc1F
InChIInChI=1S/C10H9F2NO/c11-8-6-10(13)9(12)5-7(8)3-1-2-4-14/h1,3-6H,2,13H2
InChIKeyJIIQBTAAVIISAG-UHFFFAOYSA-N
MW197.18 g/mol
LogP2.15
Rot. Bonds3

About 4-(4-amino-2,5-difluorophenyl)but-3-enal

4-(4-amino-2,5-difluorophenyl)but-3-enal (PubChem CID 170481917) has the molecular formula C10H9F2NO and a molecular weight of 197.18 g/mol. Its IUPAC name is 4-(4-amino-2,5-difluorophenyl)but-3-enal.

Molecular Properties

Compound Name4-(4-amino-2,5-difluorophenyl)but-3-enal
PubChem CID170481917
Molecular FormulaC10H9F2NO
Molecular Weight197.18 g/mol
Exact Mass197.07
IUPAC Name4-(4-amino-2,5-difluorophenyl)but-3-enal
SMILESNc1cc(F)c(C=CCC=O)cc1F
InChIInChI=1S/C10H9F2NO/c11-8-6-10(13)9(12)5-7(8)3-1-2-4-14/h1,3-6H,2,13H2
InChIKeyJIIQBTAAVIISAG-UHFFFAOYSA-N
XLogP2.15
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 ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(4-amino-2,5-difluorophenyl)but-3-enal 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 4-(4-amino-2,5-difluorophenyl)but-3-enal?
The IUPAC name of 4-(4-amino-2,5-difluorophenyl)but-3-enal (CID 170481917) is 4-(4-amino-2,5-difluorophenyl)but-3-enal.
What is the SMILES notation for 4-(4-amino-2,5-difluorophenyl)but-3-enal?
The canonical SMILES for 4-(4-amino-2,5-difluorophenyl)but-3-enal is Nc1cc(F)c(C=CCC=O)cc1F.
What is the InChIKey of 4-(4-amino-2,5-difluorophenyl)but-3-enal?
The InChIKey is JIIQBTAAVIISAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO/c11-8-6-10(13)9(12)5-7(8)3-1-2-4-14/h1,3-6H,2,13H2.
What are the key properties of 4-(4-amino-2,5-difluorophenyl)but-3-enal?
4-(4-amino-2,5-difluorophenyl)but-3-enal has a molecular weight of 197.18 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2,5-difluorophenyl)but-3-enal is sourced from PubChem (CID 170481917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).