5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-carbaldehyde

C12H6F4O2 — CID 2781788

IUPAC5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-carbaldehyde
SMILESO=Cc1ccc(-c2ccc(F)c(C(F)(F)F)c2)o1
InChIInChI=1S/C12H6F4O2/c13-10-3-1-7(5-9(10)12(14,15)16)11-4-2-8(6-17)18-11/h1-6H
InChIKeyCBNXGQUIJRGZRX-UHFFFAOYSA-N
MW258.17 g/mol
LogP3.92
Rot. Bonds2

About 5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-carbaldehyde

5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-carbaldehyde (PubChem CID 2781788) has the molecular formula C12H6F4O2 and a molecular weight of 258.17 g/mol. Its IUPAC name is 5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-carbaldehyde.

Molecular Properties

Compound Name5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-carbaldehyde
PubChem CID2781788
Molecular FormulaC12H6F4O2
Molecular Weight258.17 g/mol
Exact Mass258.03
IUPAC Name5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-carbaldehyde
SMILESO=Cc1ccc(-c2ccc(F)c(C(F)(F)F)c2)o1
InChIInChI=1S/C12H6F4O2/c13-10-3-1-7(5-9(10)12(14,15)16)11-4-2-8(6-17)18-11/h1-6H
InChIKeyCBNXGQUIJRGZRX-UHFFFAOYSA-N
XLogP3.92
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.17
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-carbaldehyde 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 5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-carbaldehyde?
The IUPAC name of 5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-carbaldehyde (CID 2781788) is 5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-carbaldehyde.
What is the SMILES notation for 5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-carbaldehyde?
The canonical SMILES for 5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-carbaldehyde is O=Cc1ccc(-c2ccc(F)c(C(F)(F)F)c2)o1.
What is the InChIKey of 5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-carbaldehyde?
The InChIKey is CBNXGQUIJRGZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F4O2/c13-10-3-1-7(5-9(10)12(14,15)16)11-4-2-8(6-17)18-11/h1-6H.
What are the key properties of 5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-carbaldehyde?
5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-carbaldehyde has a molecular weight of 258.17 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-carbaldehyde is sourced from PubChem (CID 2781788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).