2-amino-6-[2-hydroxy-3-methyl-6-(trifluoromethyl)-3H-1-benzofuran-2-yl]benzaldehyde

C17H14F3NO3 — CID 156895608

IUPAC2-amino-6-[2-hydroxy-3-methyl-6-(trifluoromethyl)-3H-1-benzofuran-2-yl]benzaldehyde
SMILESCC1c2ccc(C(F)(F)F)cc2OC1(O)c1cccc(N)c1C=O
InChIInChI=1S/C17H14F3NO3/c1-9-11-6-5-10(17(18,19)20)7-15(11)24-16(9,23)13-3-2-4-14(21)12(13)8-22/h2-9,23H,21H2,1H3
InChIKeyOUXCJEORRUOZAO-UHFFFAOYSA-N
MW337.30 g/mol
LogP3.44
Rot. Bonds2

About 2-amino-6-[2-hydroxy-3-methyl-6-(trifluoromethyl)-3H-1-benzofuran-2-yl]benzaldehyde

2-amino-6-[2-hydroxy-3-methyl-6-(trifluoromethyl)-3H-1-benzofuran-2-yl]benzaldehyde (PubChem CID 156895608) has the molecular formula C17H14F3NO3 and a molecular weight of 337.30 g/mol. Its IUPAC name is 2-amino-6-[2-hydroxy-3-methyl-6-(trifluoromethyl)-3H-1-benzofuran-2-yl]benzaldehyde.

Molecular Properties

Compound Name2-amino-6-[2-hydroxy-3-methyl-6-(trifluoromethyl)-3H-1-benzofuran-2-yl]benzaldehyde
PubChem CID156895608
Molecular FormulaC17H14F3NO3
Molecular Weight337.30 g/mol
Exact Mass337.09
IUPAC Name2-amino-6-[2-hydroxy-3-methyl-6-(trifluoromethyl)-3H-1-benzofuran-2-yl]benzaldehyde
SMILESCC1c2ccc(C(F)(F)F)cc2OC1(O)c1cccc(N)c1C=O
InChIInChI=1S/C17H14F3NO3/c1-9-11-6-5-10(17(18,19)20)7-15(11)24-16(9,23)13-3-2-4-14(21)12(13)8-22/h2-9,23H,21H2,1H3
InChIKeyOUXCJEORRUOZAO-UHFFFAOYSA-N
XLogP3.44
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-6-[2-hydroxy-3-methyl-6-(trifluoromethyl)-3H-1-benzofuran-2-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

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[2-hydroxy-3-methyl-6-(trifluoromethyl)-3H-1-benzofuran-2-yl]benzaldehyde?
The IUPAC name of 2-amino-6-[2-hydroxy-3-methyl-6-(trifluoromethyl)-3H-1-benzofuran-2-yl]benzaldehyde (CID 156895608) is 2-amino-6-[2-hydroxy-3-methyl-6-(trifluoromethyl)-3H-1-benzofuran-2-yl]benzaldehyde.
What is the SMILES notation for 2-amino-6-[2-hydroxy-3-methyl-6-(trifluoromethyl)-3H-1-benzofuran-2-yl]benzaldehyde?
The canonical SMILES for 2-amino-6-[2-hydroxy-3-methyl-6-(trifluoromethyl)-3H-1-benzofuran-2-yl]benzaldehyde is CC1c2ccc(C(F)(F)F)cc2OC1(O)c1cccc(N)c1C=O.
What is the InChIKey of 2-amino-6-[2-hydroxy-3-methyl-6-(trifluoromethyl)-3H-1-benzofuran-2-yl]benzaldehyde?
The InChIKey is OUXCJEORRUOZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO3/c1-9-11-6-5-10(17(18,19)20)7-15(11)24-16(9,23)13-3-2-4-14(21)12(13)8-22/h2-9,23H,21H2,1H3.
What are the key properties of 2-amino-6-[2-hydroxy-3-methyl-6-(trifluoromethyl)-3H-1-benzofuran-2-yl]benzaldehyde?
2-amino-6-[2-hydroxy-3-methyl-6-(trifluoromethyl)-3H-1-benzofuran-2-yl]benzaldehyde has a molecular weight of 337.30 g/mol, XLogP of 3.44, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[2-hydroxy-3-methyl-6-(trifluoromethyl)-3H-1-benzofuran-2-yl]benzaldehyde is sourced from PubChem (CID 156895608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).