4-[3-(trifluoromethyl)diaziridin-3-yl]benzaldehyde

C9H7F3N2O — CID 89032688

IUPAC4-[3-(trifluoromethyl)diaziridin-3-yl]benzaldehyde
SMILESO=Cc1ccc(C2(C(F)(F)F)NN2)cc1
InChIInChI=1S/C9H7F3N2O/c10-9(11,12)8(13-14-8)7-3-1-6(5-15)2-4-7/h1-5,13-14H
InChIKeyIBZMBRYBBZCLOP-UHFFFAOYSA-N
MW216.16 g/mol
LogP1.32
Rot. Bonds2

About 4-[3-(trifluoromethyl)diaziridin-3-yl]benzaldehyde

4-[3-(trifluoromethyl)diaziridin-3-yl]benzaldehyde (PubChem CID 89032688) has the molecular formula C9H7F3N2O and a molecular weight of 216.16 g/mol. Its IUPAC name is 4-[3-(trifluoromethyl)diaziridin-3-yl]benzaldehyde.

Molecular Properties

Compound Name4-[3-(trifluoromethyl)diaziridin-3-yl]benzaldehyde
PubChem CID89032688
Molecular FormulaC9H7F3N2O
Molecular Weight216.16 g/mol
Exact Mass216.05
IUPAC Name4-[3-(trifluoromethyl)diaziridin-3-yl]benzaldehyde
SMILESO=Cc1ccc(C2(C(F)(F)F)NN2)cc1
InChIInChI=1S/C9H7F3N2O/c10-9(11,12)8(13-14-8)7-3-1-6(5-15)2-4-7/h1-5,13-14H
InChIKeyIBZMBRYBBZCLOP-UHFFFAOYSA-N
XLogP1.32
TPSA60.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.16
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethyl)diaziridin-3-yl]benzaldehyde?
The IUPAC name of 4-[3-(trifluoromethyl)diaziridin-3-yl]benzaldehyde (CID 89032688) is 4-[3-(trifluoromethyl)diaziridin-3-yl]benzaldehyde.
What is the SMILES notation for 4-[3-(trifluoromethyl)diaziridin-3-yl]benzaldehyde?
The canonical SMILES for 4-[3-(trifluoromethyl)diaziridin-3-yl]benzaldehyde is O=Cc1ccc(C2(C(F)(F)F)NN2)cc1.
What is the InChIKey of 4-[3-(trifluoromethyl)diaziridin-3-yl]benzaldehyde?
The InChIKey is IBZMBRYBBZCLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O/c10-9(11,12)8(13-14-8)7-3-1-6(5-15)2-4-7/h1-5,13-14H.
What are the key properties of 4-[3-(trifluoromethyl)diaziridin-3-yl]benzaldehyde?
4-[3-(trifluoromethyl)diaziridin-3-yl]benzaldehyde has a molecular weight of 216.16 g/mol, XLogP of 1.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethyl)diaziridin-3-yl]benzaldehyde is sourced from PubChem (CID 89032688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).