3-[3-(trifluoromethyl)diazirin-3-yl]benzaldehyde

C9H5F3N2O — CID 125489589

IUPAC3-[3-(trifluoromethyl)diazirin-3-yl]benzaldehyde
SMILESO=Cc1cccc(C2(C(F)(F)F)N=N2)c1
InChIInChI=1S/C9H5F3N2O/c10-9(11,12)8(13-14-8)7-3-1-2-6(4-7)5-15/h1-5H
InChIKeyDXMLUGBRSUVWEU-UHFFFAOYSA-N
MW214.15 g/mol
LogP2.68
Rot. Bonds2

About 3-[3-(trifluoromethyl)diazirin-3-yl]benzaldehyde

3-[3-(trifluoromethyl)diazirin-3-yl]benzaldehyde (PubChem CID 125489589) has the molecular formula C9H5F3N2O and a molecular weight of 214.15 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)diazirin-3-yl]benzaldehyde.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)diazirin-3-yl]benzaldehyde
PubChem CID125489589
Molecular FormulaC9H5F3N2O
Molecular Weight214.15 g/mol
Exact Mass214.04
IUPAC Name3-[3-(trifluoromethyl)diazirin-3-yl]benzaldehyde
SMILESO=Cc1cccc(C2(C(F)(F)F)N=N2)c1
InChIInChI=1S/C9H5F3N2O/c10-9(11,12)8(13-14-8)7-3-1-2-6(4-7)5-15/h1-5H
InChIKeyDXMLUGBRSUVWEU-UHFFFAOYSA-N
XLogP2.68
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.15
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)diazirin-3-yl]benzaldehyde?
The IUPAC name of 3-[3-(trifluoromethyl)diazirin-3-yl]benzaldehyde (CID 125489589) is 3-[3-(trifluoromethyl)diazirin-3-yl]benzaldehyde.
What is the SMILES notation for 3-[3-(trifluoromethyl)diazirin-3-yl]benzaldehyde?
The canonical SMILES for 3-[3-(trifluoromethyl)diazirin-3-yl]benzaldehyde is O=Cc1cccc(C2(C(F)(F)F)N=N2)c1.
What is the InChIKey of 3-[3-(trifluoromethyl)diazirin-3-yl]benzaldehyde?
The InChIKey is DXMLUGBRSUVWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N2O/c10-9(11,12)8(13-14-8)7-3-1-2-6(4-7)5-15/h1-5H.
What are the key properties of 3-[3-(trifluoromethyl)diazirin-3-yl]benzaldehyde?
3-[3-(trifluoromethyl)diazirin-3-yl]benzaldehyde has a molecular weight of 214.15 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)diazirin-3-yl]benzaldehyde is sourced from PubChem (CID 125489589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).