4-(4-azido-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzaldehyde

C12H12F3N3O3 — CID 171880337

IUPAC4-(4-azido-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzaldehyde
SMILES[N-]=[N+]=NCCC(O)C(O)c1ccc(C=O)cc1C(F)(F)F
InChIInChI=1S/C12H12F3N3O3/c13-12(14,15)9-5-7(6-19)1-2-8(9)11(21)10(20)3-4-17-18-16/h1-2,5-6,10-11,20-21H,3-4H2
InChIKeyZMQCJIQWAJZZIT-UHFFFAOYSA-N
MW303.24 g/mol
LogP2.61
Rot. Bonds6

About 4-(4-azido-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzaldehyde

4-(4-azido-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzaldehyde (PubChem CID 171880337) has the molecular formula C12H12F3N3O3 and a molecular weight of 303.24 g/mol. Its IUPAC name is 4-(4-azido-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name4-(4-azido-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzaldehyde
PubChem CID171880337
Molecular FormulaC12H12F3N3O3
Molecular Weight303.24 g/mol
Exact Mass303.08
IUPAC Name4-(4-azido-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzaldehyde
SMILES[N-]=[N+]=NCCC(O)C(O)c1ccc(C=O)cc1C(F)(F)F
InChIInChI=1S/C12H12F3N3O3/c13-12(14,15)9-5-7(6-19)1-2-8(9)11(21)10(20)3-4-17-18-16/h1-2,5-6,10-11,20-21H,3-4H2
InChIKeyZMQCJIQWAJZZIT-UHFFFAOYSA-N
XLogP2.61
TPSA106.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 4-(4-azido-1,2-dihydroxybutyl)-3-(trifluoromethyl)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

3-(4-azido-1,2-dihydroxybutyl)-4-methylbenzaldehyde
CID 171879408
4-(4-azido-1,2-dihydroxybutyl)-3-nitrobenzaldehyde
CID 171880176
4-azido-1-[2-fluoro-3-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171879991
2-(4-azido-1,2-dihydroxybutyl)-5-hydroxybenzaldehyde
CID 171879326
ethyl 4-[4-formyl-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate
CID 171898254
3-azido-1-[4-bromo-2-(trifluoromethyl)phenyl]propane-1,2-diol
CID 170827165
4-(3-azido-1,2-dihydroxypropyl)-3-(trifluoromethyl)benzonitrile
CID 170826927
1-[2-amino-5-(trifluoromethyl)phenyl]-4-azidobutane-1,2-diol
CID 171880116
2-(4-azido-1,2-dihydroxybutyl)-4-chlorobenzaldehyde
CID 171879348
benzyl N-[3-[4-formyl-2-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171856794
4-azido-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol
CID 171879350
4-amino-1-[4-amino-2-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171881913

Frequently Asked Questions

What is the IUPAC name of 4-(4-azido-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzaldehyde?
The IUPAC name of 4-(4-azido-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzaldehyde (CID 171880337) is 4-(4-azido-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 4-(4-azido-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 4-(4-azido-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzaldehyde is [N-]=[N+]=NCCC(O)C(O)c1ccc(C=O)cc1C(F)(F)F.
What is the InChIKey of 4-(4-azido-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzaldehyde?
The InChIKey is ZMQCJIQWAJZZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O3/c13-12(14,15)9-5-7(6-19)1-2-8(9)11(21)10(20)3-4-17-18-16/h1-2,5-6,10-11,20-21H,3-4H2.
What are the key properties of 4-(4-azido-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzaldehyde?
4-(4-azido-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzaldehyde has a molecular weight of 303.24 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-azido-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 171880337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).