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

C19H19F3N2O4 — CID 156895607

IUPACacetamide;2-amino-6-[2-hydroxy-3-methyl-6-(trifluoromethyl)-3H-1-benzofuran-2-yl]benzaldehyde
SMILESCC(N)=O.CC1c2ccc(C(F)(F)F)cc2OC1(O)c1cccc(N)c1C=O
InChIInChI=1S/C17H14F3NO3.C2H5NO/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;1-2(3)4/h2-9,23H,21H2,1H3;1H3,(H2,3,4)
InChIKeyUHVFBLJOVCZGKO-UHFFFAOYSA-N
MW396.37 g/mol
LogP2.93
Rot. Bonds2

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

acetamide;2-amino-6-[2-hydroxy-3-methyl-6-(trifluoromethyl)-3H-1-benzofuran-2-yl]benzaldehyde (PubChem CID 156895607) has the molecular formula C19H19F3N2O4 and a molecular weight of 396.37 g/mol. Its IUPAC name is acetamide;2-amino-6-[2-hydroxy-3-methyl-6-(trifluoromethyl)-3H-1-benzofuran-2-yl]benzaldehyde.

Molecular Properties

Compound Nameacetamide;2-amino-6-[2-hydroxy-3-methyl-6-(trifluoromethyl)-3H-1-benzofuran-2-yl]benzaldehyde
PubChem CID156895607
Molecular FormulaC19H19F3N2O4
Molecular Weight396.37 g/mol
Exact Mass396.13
IUPAC Nameacetamide;2-amino-6-[2-hydroxy-3-methyl-6-(trifluoromethyl)-3H-1-benzofuran-2-yl]benzaldehyde
SMILESCC(N)=O.CC1c2ccc(C(F)(F)F)cc2OC1(O)c1cccc(N)c1C=O
InChIInChI=1S/C17H14F3NO3.C2H5NO/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;1-2(3)4/h2-9,23H,21H2,1H3;1H3,(H2,3,4)
InChIKeyUHVFBLJOVCZGKO-UHFFFAOYSA-N
XLogP2.93
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-Amino-2-propanoyl-5-[[3-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 152607080
Methyl 5-amino-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-carboxylate
CID 156367756
Acetamide;1-amino-7-(trifluoromethyl)-4b,9b-dihydroindeno[1,2-b][1]benzofuran-10-one
CID 156895583
2-[1-Amino-4b-hydroxy-10-oxo-7-(trifluoromethyl)indeno[1,2-b][1]benzofuran-9b-yl]acetamide
CID 176380437
2-Amino-6-[(2-fluoro-5-methylphenoxy)methyl]benzoic acid
CID 104825521
2-Amino-6-[(4-fluoro-3-methylphenoxy)methyl]benzoic acid
CID 104825547
2-Amino-6-[(2-fluoro-3-methylphenoxy)methyl]benzoic acid
CID 107656185
2-(1-Amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2,2-difluoroacetamide
CID 151295533
2-amino-6-[2-hydroxy-3-methyl-6-(trifluoromethyl)-3H-1-benzofuran-2-yl]benzaldehyde
CID 156895608
3-Amino-2-methyl-5-[2-(oxolan-3-ylmethoxy)phenyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 167920971
3-Amino-5-[5-fluoro-2-(oxolan-3-ylmethoxy)phenyl]-2-methylbenzoic acid
CID 167967149
1-Amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-carboxamide
CID 134238258

Frequently Asked Questions

What is the IUPAC name of acetamide;2-amino-6-[2-hydroxy-3-methyl-6-(trifluoromethyl)-3H-1-benzofuran-2-yl]benzaldehyde?
The IUPAC name of acetamide;2-amino-6-[2-hydroxy-3-methyl-6-(trifluoromethyl)-3H-1-benzofuran-2-yl]benzaldehyde (CID 156895607) is acetamide;2-amino-6-[2-hydroxy-3-methyl-6-(trifluoromethyl)-3H-1-benzofuran-2-yl]benzaldehyde.
What is the SMILES notation for acetamide;2-amino-6-[2-hydroxy-3-methyl-6-(trifluoromethyl)-3H-1-benzofuran-2-yl]benzaldehyde?
The canonical SMILES for acetamide;2-amino-6-[2-hydroxy-3-methyl-6-(trifluoromethyl)-3H-1-benzofuran-2-yl]benzaldehyde is CC(N)=O.CC1c2ccc(C(F)(F)F)cc2OC1(O)c1cccc(N)c1C=O.
What is the InChIKey of acetamide;2-amino-6-[2-hydroxy-3-methyl-6-(trifluoromethyl)-3H-1-benzofuran-2-yl]benzaldehyde?
The InChIKey is UHVFBLJOVCZGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO3.C2H5NO/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;1-2(3)4/h2-9,23H,21H2,1H3;1H3,(H2,3,4).
What are the key properties of acetamide;2-amino-6-[2-hydroxy-3-methyl-6-(trifluoromethyl)-3H-1-benzofuran-2-yl]benzaldehyde?
acetamide;2-amino-6-[2-hydroxy-3-methyl-6-(trifluoromethyl)-3H-1-benzofuran-2-yl]benzaldehyde has a molecular weight of 396.37 g/mol, XLogP of 2.93, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetamide;2-amino-6-[2-hydroxy-3-methyl-6-(trifluoromethyl)-3H-1-benzofuran-2-yl]benzaldehyde is sourced from PubChem (CID 156895607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).