methyl 6-fluoro-5-nitro-2-(trifluoromethyl)-3H-1-benzofuran-2-carboxylate

C11H7F4NO5 — CID 129284313

IUPACmethyl 6-fluoro-5-nitro-2-(trifluoromethyl)-3H-1-benzofuran-2-carboxylate
SMILESCOC(=O)C1(C(F)(F)F)Cc2cc([N+](=O)[O-])c(F)cc2O1
InChIInChI=1S/C11H7F4NO5/c1-20-9(17)10(11(13,14)15)4-5-2-7(16(18)19)6(12)3-8(5)21-10/h2-3H,4H2,1H3
InChIKeyJSWFEIYTFAZJLF-UHFFFAOYSA-N
MW309.17 g/mol
LogP2.14
Rot. Bonds2

About methyl 6-fluoro-5-nitro-2-(trifluoromethyl)-3H-1-benzofuran-2-carboxylate

methyl 6-fluoro-5-nitro-2-(trifluoromethyl)-3H-1-benzofuran-2-carboxylate (PubChem CID 129284313) has the molecular formula C11H7F4NO5 and a molecular weight of 309.17 g/mol. Its IUPAC name is methyl 6-fluoro-5-nitro-2-(trifluoromethyl)-3H-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-fluoro-5-nitro-2-(trifluoromethyl)-3H-1-benzofuran-2-carboxylate
PubChem CID129284313
Molecular FormulaC11H7F4NO5
Molecular Weight309.17 g/mol
Exact Mass309.03
IUPAC Namemethyl 6-fluoro-5-nitro-2-(trifluoromethyl)-3H-1-benzofuran-2-carboxylate
SMILESCOC(=O)C1(C(F)(F)F)Cc2cc([N+](=O)[O-])c(F)cc2O1
InChIInChI=1S/C11H7F4NO5/c1-20-9(17)10(11(13,14)15)4-5-2-7(16(18)19)6(12)3-8(5)21-10/h2-3H,4H2,1H3
InChIKeyJSWFEIYTFAZJLF-UHFFFAOYSA-N
XLogP2.14
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.17
LogP ≤ 52.14
H-Bond Donors ≤ 50
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 methyl 6-fluoro-5-nitro-2-(trifluoromethyl)-3H-1-benzofuran-2-carboxylate 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

6-fluoro-5-nitrospiro[3H-1-benzofuran-2,4'-oxane]
CID 129283979
methyl 5-chloro-2-methyl-7-nitro-3H-1-benzofuran-2-carboxylate
CID 134104073
6-chloro-2-methyl-5-nitro-2-(trifluoromethyl)-3H-1-benzofuran
CID 129284769
methyl 4,7-difluoro-2-hydroxy-5-nitro-1,3-dihydroindene-2-carboxylate
CID 167514643
methyl (2S)-1-(2,5-difluoro-4-nitrophenyl)azetidine-2-carboxylate
CID 153475997
methyl 2-cyclopropyl-4-fluoro-5-nitrobenzoate
CID 58575084
1,4-difluoro-2,5-dinitrobenzene
CID 14951568
1-(4-fluoro-3-nitrophenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
CID 2051828
acetic acid;1,2,4-trifluoro-5-nitrobenzene
CID 174830046
methyl 1-[2-nitro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 46738657
methyl 3-(2-fluorophenyl)-5-[(2-nitrophenyl)methyl]-4H-1,2-oxazole-5-carboxylate
CID 25171927
1-fluoro-2-methyl-1-(2-methyl-6-morpholin-4-yl-5-nitro-3H-1-benzofuran-2-yl)propan-2-ol
CID 129284011

Frequently Asked Questions

What is the IUPAC name of methyl 6-fluoro-5-nitro-2-(trifluoromethyl)-3H-1-benzofuran-2-carboxylate?
The IUPAC name of methyl 6-fluoro-5-nitro-2-(trifluoromethyl)-3H-1-benzofuran-2-carboxylate (CID 129284313) is methyl 6-fluoro-5-nitro-2-(trifluoromethyl)-3H-1-benzofuran-2-carboxylate.
What is the SMILES notation for methyl 6-fluoro-5-nitro-2-(trifluoromethyl)-3H-1-benzofuran-2-carboxylate?
The canonical SMILES for methyl 6-fluoro-5-nitro-2-(trifluoromethyl)-3H-1-benzofuran-2-carboxylate is COC(=O)C1(C(F)(F)F)Cc2cc([N+](=O)[O-])c(F)cc2O1.
What is the InChIKey of methyl 6-fluoro-5-nitro-2-(trifluoromethyl)-3H-1-benzofuran-2-carboxylate?
The InChIKey is JSWFEIYTFAZJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F4NO5/c1-20-9(17)10(11(13,14)15)4-5-2-7(16(18)19)6(12)3-8(5)21-10/h2-3H,4H2,1H3.
What are the key properties of methyl 6-fluoro-5-nitro-2-(trifluoromethyl)-3H-1-benzofuran-2-carboxylate?
methyl 6-fluoro-5-nitro-2-(trifluoromethyl)-3H-1-benzofuran-2-carboxylate has a molecular weight of 309.17 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-fluoro-5-nitro-2-(trifluoromethyl)-3H-1-benzofuran-2-carboxylate is sourced from PubChem (CID 129284313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).