(3R)-3-[(E)-1-nitro-2-[3-(trifluoromethyl)anilino]ethenyl]-3H-2-benzofuran-1-one

C17H11F3N2O4 — CID 40520903

IUPAC(3R)-3-[(E)-1-nitro-2-[3-(trifluoromethyl)anilino]ethenyl]-3H-2-benzofuran-1-one
SMILESO=C1O[C@@H](/C(=C\Nc2cccc(C(F)(F)F)c2)[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C17H11F3N2O4/c18-17(19,20)10-4-3-5-11(8-10)21-9-14(22(24)25)15-12-6-1-2-7-13(12)16(23)26-15/h1-9,15,21H/b14-9+/t15-/m1/s1
InChIKeyOZCQOZYXSOINRI-AAWPKVBNSA-N
MW364.28 g/mol
LogP4.15
Rot. Bonds4

About (3R)-3-[(E)-1-nitro-2-[3-(trifluoromethyl)anilino]ethenyl]-3H-2-benzofuran-1-one

(3R)-3-[(E)-1-nitro-2-[3-(trifluoromethyl)anilino]ethenyl]-3H-2-benzofuran-1-one (PubChem CID 40520903) has the molecular formula C17H11F3N2O4 and a molecular weight of 364.28 g/mol. Its IUPAC name is (3R)-3-[(E)-1-nitro-2-[3-(trifluoromethyl)anilino]ethenyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R)-3-[(E)-1-nitro-2-[3-(trifluoromethyl)anilino]ethenyl]-3H-2-benzofuran-1-one
PubChem CID40520903
Molecular FormulaC17H11F3N2O4
Molecular Weight364.28 g/mol
Exact Mass364.07
IUPAC Name(3R)-3-[(E)-1-nitro-2-[3-(trifluoromethyl)anilino]ethenyl]-3H-2-benzofuran-1-one
SMILESO=C1O[C@@H](/C(=C\Nc2cccc(C(F)(F)F)c2)[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C17H11F3N2O4/c18-17(19,20)10-4-3-5-11(8-10)21-9-14(22(24)25)15-12-6-1-2-7-13(12)16(23)26-15/h1-9,15,21H/b14-9+/t15-/m1/s1
InChIKeyOZCQOZYXSOINRI-AAWPKVBNSA-N
XLogP4.15
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.28
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3R)-3-[(E)-1-nitro-2-[3-(trifluoromethyl)anilino]ethenyl]-3H-2-benzofuran-1-one 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

(3R)-3-[(E)-1-nitro-2-[4-(trifluoromethoxy)anilino]ethenyl]-3H-2-benzofuran-1-one
CID 40513196
3-[(E)-2-(dimethylamino)-1-nitroethenyl]-3H-2-benzofuran-1-one
CID 6065054
(3R)-4-naphthalen-2-yl-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide
CID 98387850
(3S)-4-(3,4-dichlorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide
CID 98389719
1,1,1-trifluoro-4-[3-(trifluoromethyl)anilino]but-3-en-2-one
CID 2842949
3-imino-2-nitro-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 176526439
methane;1-nitro-3-(trifluoromethyl)benzene;N-[3-(trifluoromethyl)phenyl]hydroxylamine
CID 158456417
[(E)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamic acid
CID 90197114
6-fluoro-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide
CID 4905050
N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isochromene-1-carboxamide
CID 2990264
(3R,4S)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 92686566
2-chloro-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione
CID 1380393

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(E)-1-nitro-2-[3-(trifluoromethyl)anilino]ethenyl]-3H-2-benzofuran-1-one?
The IUPAC name of (3R)-3-[(E)-1-nitro-2-[3-(trifluoromethyl)anilino]ethenyl]-3H-2-benzofuran-1-one (CID 40520903) is (3R)-3-[(E)-1-nitro-2-[3-(trifluoromethyl)anilino]ethenyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for (3R)-3-[(E)-1-nitro-2-[3-(trifluoromethyl)anilino]ethenyl]-3H-2-benzofuran-1-one?
The canonical SMILES for (3R)-3-[(E)-1-nitro-2-[3-(trifluoromethyl)anilino]ethenyl]-3H-2-benzofuran-1-one is O=C1O[C@@H](/C(=C\Nc2cccc(C(F)(F)F)c2)[N+](=O)[O-])c2ccccc21.
What is the InChIKey of (3R)-3-[(E)-1-nitro-2-[3-(trifluoromethyl)anilino]ethenyl]-3H-2-benzofuran-1-one?
The InChIKey is OZCQOZYXSOINRI-AAWPKVBNSA-N. The full InChI is InChI=1S/C17H11F3N2O4/c18-17(19,20)10-4-3-5-11(8-10)21-9-14(22(24)25)15-12-6-1-2-7-13(12)16(23)26-15/h1-9,15,21H/b14-9+/t15-/m1/s1.
What are the key properties of (3R)-3-[(E)-1-nitro-2-[3-(trifluoromethyl)anilino]ethenyl]-3H-2-benzofuran-1-one?
(3R)-3-[(E)-1-nitro-2-[3-(trifluoromethyl)anilino]ethenyl]-3H-2-benzofuran-1-one has a molecular weight of 364.28 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(E)-1-nitro-2-[3-(trifluoromethyl)anilino]ethenyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 40520903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).