3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanal

C11H9F3N2O — CID 23658814

IUPAC3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanal
SMILESO=CCCc1ccc(C2(C(F)(F)F)N=N2)cc1
InChIInChI=1S/C11H9F3N2O/c12-11(13,14)10(15-16-10)9-5-3-8(4-6-9)2-1-7-17/h3-7H,1-2H2
InChIKeyYOIKAXDYFXROMM-UHFFFAOYSA-N
MW242.20 g/mol
LogP3.00
Rot. Bonds4

About 3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanal

3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanal (PubChem CID 23658814) has the molecular formula C11H9F3N2O and a molecular weight of 242.20 g/mol. Its IUPAC name is 3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanal.

Molecular Properties

Compound Name3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanal
PubChem CID23658814
Molecular FormulaC11H9F3N2O
Molecular Weight242.20 g/mol
Exact Mass242.07
IUPAC Name3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanal
SMILESO=CCCc1ccc(C2(C(F)(F)F)N=N2)cc1
InChIInChI=1S/C11H9F3N2O/c12-11(13,14)10(15-16-10)9-5-3-8(4-6-9)2-1-7-17/h3-7H,1-2H2
InChIKeyYOIKAXDYFXROMM-UHFFFAOYSA-N
XLogP3.00
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanal 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-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanal?
The IUPAC name of 3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanal (CID 23658814) is 3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanal.
What is the SMILES notation for 3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanal?
The canonical SMILES for 3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanal is O=CCCc1ccc(C2(C(F)(F)F)N=N2)cc1.
What is the InChIKey of 3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanal?
The InChIKey is YOIKAXDYFXROMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O/c12-11(13,14)10(15-16-10)9-5-3-8(4-6-9)2-1-7-17/h3-7H,1-2H2.
What are the key properties of 3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanal?
3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanal has a molecular weight of 242.20 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanal is sourced from PubChem (CID 23658814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).