5-[3-(benzotriazol-2-yl)-5-(2,2,2-trifluoroethoxy)phenyl]furan-2-carbaldehyde

C19H12F3N3O3 — CID 169334340

IUPAC5-[3-(benzotriazol-2-yl)-5-(2,2,2-trifluoroethoxy)phenyl]furan-2-carbaldehyde
SMILESO=Cc1ccc(-c2cc(OCC(F)(F)F)cc(-n3nc4ccccc4n3)c2)o1
InChIInChI=1S/C19H12F3N3O3/c20-19(21,22)11-27-15-8-12(18-6-5-14(10-26)28-18)7-13(9-15)25-23-16-3-1-2-4-17(16)24-25/h1-10H,11H2
InChIKeyYLNOWJQXAILTNE-UHFFFAOYSA-N
MW387.32 g/mol
LogP4.43
Rot. Bonds5

About 5-[3-(benzotriazol-2-yl)-5-(2,2,2-trifluoroethoxy)phenyl]furan-2-carbaldehyde

5-[3-(benzotriazol-2-yl)-5-(2,2,2-trifluoroethoxy)phenyl]furan-2-carbaldehyde (PubChem CID 169334340) has the molecular formula C19H12F3N3O3 and a molecular weight of 387.32 g/mol. Its IUPAC name is 5-[3-(benzotriazol-2-yl)-5-(2,2,2-trifluoroethoxy)phenyl]furan-2-carbaldehyde.

Molecular Properties

Compound Name5-[3-(benzotriazol-2-yl)-5-(2,2,2-trifluoroethoxy)phenyl]furan-2-carbaldehyde
PubChem CID169334340
Molecular FormulaC19H12F3N3O3
Molecular Weight387.32 g/mol
Exact Mass387.08
IUPAC Name5-[3-(benzotriazol-2-yl)-5-(2,2,2-trifluoroethoxy)phenyl]furan-2-carbaldehyde
SMILESO=Cc1ccc(-c2cc(OCC(F)(F)F)cc(-n3nc4ccccc4n3)c2)o1
InChIInChI=1S/C19H12F3N3O3/c20-19(21,22)11-27-15-8-12(18-6-5-14(10-26)28-18)7-13(9-15)25-23-16-3-1-2-4-17(16)24-25/h1-10H,11H2
InChIKeyYLNOWJQXAILTNE-UHFFFAOYSA-N
XLogP4.43
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.32
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[3-(benzotriazol-2-yl)-5-(2,2,2-trifluoroethoxy)phenyl]furan-2-carbaldehyde 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

2-(4-Fluorophenyl)-5-(furan-2-yl)-6-methylbenzotriazole
CID 168525214
2-(4-Fluorophenyl)-5-(furan-2-yl)benzotriazole
CID 168526484
2-[3-(Furan-2-yl)-5-(2,2,2-trifluoroethoxy)phenyl]benzotriazole
CID 168526986
5-[2-(4-Fluorophenyl)-6-methylbenzotriazol-5-yl]furan-2-carbaldehyde
CID 169332553
5-[2-(4-Fluorophenyl)benzotriazol-5-yl]furan-2-carbaldehyde
CID 169333830
5-(Furan-2-yl)-6-methyl-2-(4-methylphenyl)benzotriazole
CID 168526079
5-(Furan-2-yl)-2-(4-methoxyphenyl)-6-methylbenzotriazole
CID 168526534
2-(4-Ethoxyphenyl)-5-(furan-2-yl)-6-methylbenzotriazole
CID 168526577
2-(4-Ethylphenyl)-5-(furan-2-yl)-6-methylbenzotriazole
CID 168527101
5-(Furan-2-yl)-2-(4-methoxyphenyl)benzotriazole
CID 168527173
2-(4-Ethoxyphenyl)-5-(furan-2-yl)benzotriazole
CID 168527178
2-(4-Ethylphenyl)-5-(furan-2-yl)benzotriazole
CID 168527267

Frequently Asked Questions

What is the IUPAC name of 5-[3-(benzotriazol-2-yl)-5-(2,2,2-trifluoroethoxy)phenyl]furan-2-carbaldehyde?
The IUPAC name of 5-[3-(benzotriazol-2-yl)-5-(2,2,2-trifluoroethoxy)phenyl]furan-2-carbaldehyde (CID 169334340) is 5-[3-(benzotriazol-2-yl)-5-(2,2,2-trifluoroethoxy)phenyl]furan-2-carbaldehyde.
What is the SMILES notation for 5-[3-(benzotriazol-2-yl)-5-(2,2,2-trifluoroethoxy)phenyl]furan-2-carbaldehyde?
The canonical SMILES for 5-[3-(benzotriazol-2-yl)-5-(2,2,2-trifluoroethoxy)phenyl]furan-2-carbaldehyde is O=Cc1ccc(-c2cc(OCC(F)(F)F)cc(-n3nc4ccccc4n3)c2)o1.
What is the InChIKey of 5-[3-(benzotriazol-2-yl)-5-(2,2,2-trifluoroethoxy)phenyl]furan-2-carbaldehyde?
The InChIKey is YLNOWJQXAILTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3O3/c20-19(21,22)11-27-15-8-12(18-6-5-14(10-26)28-18)7-13(9-15)25-23-16-3-1-2-4-17(16)24-25/h1-10H,11H2.
What are the key properties of 5-[3-(benzotriazol-2-yl)-5-(2,2,2-trifluoroethoxy)phenyl]furan-2-carbaldehyde?
5-[3-(benzotriazol-2-yl)-5-(2,2,2-trifluoroethoxy)phenyl]furan-2-carbaldehyde has a molecular weight of 387.32 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(benzotriazol-2-yl)-5-(2,2,2-trifluoroethoxy)phenyl]furan-2-carbaldehyde is sourced from PubChem (CID 169334340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).