3-[2-(difluoromethoxy)-4-fluorophenyl]prop-2-enal

C10H7F3O2 — CID 169459540

IUPAC3-[2-(difluoromethoxy)-4-fluorophenyl]prop-2-enal
SMILESO=CC=Cc1ccc(F)cc1OC(F)F
InChIInChI=1S/C10H7F3O2/c11-8-4-3-7(2-1-5-14)9(6-8)15-10(12)13/h1-6,10H
InChIKeyBMFLTUJOLNNDHA-UHFFFAOYSA-N
MW216.16 g/mol
LogP2.64
Rot. Bonds4

About 3-[2-(difluoromethoxy)-4-fluorophenyl]prop-2-enal

3-[2-(difluoromethoxy)-4-fluorophenyl]prop-2-enal (PubChem CID 169459540) has the molecular formula C10H7F3O2 and a molecular weight of 216.16 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)-4-fluorophenyl]prop-2-enal.

Molecular Properties

Compound Name3-[2-(difluoromethoxy)-4-fluorophenyl]prop-2-enal
PubChem CID169459540
Molecular FormulaC10H7F3O2
Molecular Weight216.16 g/mol
Exact Mass216.04
IUPAC Name3-[2-(difluoromethoxy)-4-fluorophenyl]prop-2-enal
SMILESO=CC=Cc1ccc(F)cc1OC(F)F
InChIInChI=1S/C10H7F3O2/c11-8-4-3-7(2-1-5-14)9(6-8)15-10(12)13/h1-6,10H
InChIKeyBMFLTUJOLNNDHA-UHFFFAOYSA-N
XLogP2.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.16
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[2-(difluoromethoxy)-4-fluorophenyl]prop-2-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 3-[2-(difluoromethoxy)-4-fluorophenyl]prop-2-enal?
The IUPAC name of 3-[2-(difluoromethoxy)-4-fluorophenyl]prop-2-enal (CID 169459540) is 3-[2-(difluoromethoxy)-4-fluorophenyl]prop-2-enal.
What is the SMILES notation for 3-[2-(difluoromethoxy)-4-fluorophenyl]prop-2-enal?
The canonical SMILES for 3-[2-(difluoromethoxy)-4-fluorophenyl]prop-2-enal is O=CC=Cc1ccc(F)cc1OC(F)F.
What is the InChIKey of 3-[2-(difluoromethoxy)-4-fluorophenyl]prop-2-enal?
The InChIKey is BMFLTUJOLNNDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3O2/c11-8-4-3-7(2-1-5-14)9(6-8)15-10(12)13/h1-6,10H.
What are the key properties of 3-[2-(difluoromethoxy)-4-fluorophenyl]prop-2-enal?
3-[2-(difluoromethoxy)-4-fluorophenyl]prop-2-enal has a molecular weight of 216.16 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethoxy)-4-fluorophenyl]prop-2-enal is sourced from PubChem (CID 169459540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).