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

C9H5F3N2O — CID 11333359

IUPAC4-[3-(trifluoromethyl)diazirin-3-yl]benzaldehyde
SMILESO=Cc1ccc(C2(C(F)(F)F)N=N2)cc1
InChIInChI=1S/C9H5F3N2O/c10-9(11,12)8(13-14-8)7-3-1-6(5-15)2-4-7/h1-5H
InChIKeyMLXUIWNFGIROFY-UHFFFAOYSA-N
MW214.15 g/mol
LogP2.68
Rot. Bonds2

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

4-[3-(trifluoromethyl)diazirin-3-yl]benzaldehyde (PubChem CID 11333359) has the molecular formula C9H5F3N2O and a molecular weight of 214.15 g/mol. Its IUPAC name is 4-[3-(trifluoromethyl)diazirin-3-yl]benzaldehyde.

Molecular Properties

Compound Name4-[3-(trifluoromethyl)diazirin-3-yl]benzaldehyde
PubChem CID11333359
Molecular FormulaC9H5F3N2O
Molecular Weight214.15 g/mol
Exact Mass214.04
IUPAC Name4-[3-(trifluoromethyl)diazirin-3-yl]benzaldehyde
SMILESO=Cc1ccc(C2(C(F)(F)F)N=N2)cc1
InChIInChI=1S/C9H5F3N2O/c10-9(11,12)8(13-14-8)7-3-1-6(5-15)2-4-7/h1-5H
InChIKeyMLXUIWNFGIROFY-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'}

Analyze 4-[3-(trifluoromethyl)diazirin-3-yl]benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-{4-[3-(trifluoromethyl)-3H-diazirin-3-yl]phenyl}ethan-1-one
CID 70832657
4-(Nonadecafluorononyl)benzoyl azide
CID 71329747
3-(3-(trifluoromethyl)-3H-diazirin-3-yl)benzaldehyde
CID 125489589
4-(Trifluoromethyl)benzoyl azide
CID 43307150
4-[3-(Trifluoromethyl)-3H-diazirine-3-yl]benzenepropanal
CID 23658814
(E)-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]prop-2-enal
CID 23658813
4-(3-trifluoromethyl-3H-diazirin-3-yl)benzoyl chloride
CID 17756358
3-(Trifluoromethyl)benzoyl azide
CID 43307173
1-(4-Azidomethyl-phenyl)-4,4,4-trifluoro-butane-1,3-dione
CID 59652626
4-(3-(Trifluoromethyl)-3H-diazirin-3-yl)benzamide
CID 67408070
2-Methyl-1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propan-1-one
CID 70823708
4-(1-Diazenyl-2,2,2-trifluoroethyl)benzaldehyde
CID 87892218

Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethyl)diazirin-3-yl]benzaldehyde?
The IUPAC name of 4-[3-(trifluoromethyl)diazirin-3-yl]benzaldehyde (CID 11333359) is 4-[3-(trifluoromethyl)diazirin-3-yl]benzaldehyde.
What is the SMILES notation for 4-[3-(trifluoromethyl)diazirin-3-yl]benzaldehyde?
The canonical SMILES for 4-[3-(trifluoromethyl)diazirin-3-yl]benzaldehyde is O=Cc1ccc(C2(C(F)(F)F)N=N2)cc1.
What is the InChIKey of 4-[3-(trifluoromethyl)diazirin-3-yl]benzaldehyde?
The InChIKey is MLXUIWNFGIROFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N2O/c10-9(11,12)8(13-14-8)7-3-1-6(5-15)2-4-7/h1-5H.
What are the key properties of 4-[3-(trifluoromethyl)diazirin-3-yl]benzaldehyde?
4-[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 4-[3-(trifluoromethyl)diazirin-3-yl]benzaldehyde is sourced from PubChem (CID 11333359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).