1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone

C18H12F4N2O4 — CID 110824369

IUPAC1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone
SMILESCc1c(C(=O)CNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])oc2ccc(F)cc12
InChIInChI=1S/C18H12F4N2O4/c1-9-12-7-11(19)3-5-16(12)28-17(9)15(25)8-23-13-4-2-10(18(20,21)22)6-14(13)24(26)27/h2-7,23H,8H2,1H3
InChIKeyWTNXFFBIGCRZRZ-UHFFFAOYSA-N
MW396.30 g/mol
LogP5.10
Rot. Bonds5

About 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone

1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone (PubChem CID 110824369) has the molecular formula C18H12F4N2O4 and a molecular weight of 396.30 g/mol. Its IUPAC name is 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone.

Molecular Properties

Compound Name1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone
PubChem CID110824369
Molecular FormulaC18H12F4N2O4
Molecular Weight396.30 g/mol
Exact Mass396.07
IUPAC Name1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone
SMILESCc1c(C(=O)CNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])oc2ccc(F)cc12
InChIInChI=1S/C18H12F4N2O4/c1-9-12-7-11(19)3-5-16(12)28-17(9)15(25)8-23-13-4-2-10(18(20,21)22)6-14(13)24(26)27/h2-7,23H,8H2,1H3
InChIKeyWTNXFFBIGCRZRZ-UHFFFAOYSA-N
XLogP5.10
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.30
LogP ≤ 55.10
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'}

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Related Compounds

1-(4-fluorophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone
CID 110823614
3,5-dimethyl-N-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide
CID 2947363
3-methyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzofuran-2-carbohydrazide
CID 29408654
methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 2914645
2-(2-benzoylanilino)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethanone
CID 110828740
N-(5-fluoro-2-methylphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 8967586
N-(3-acetamidophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide
CID 2915128
N-cyclopropyl-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide
CID 43397740
5-fluoro-2-methyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]benzohydrazide
CID 29410018
2-(4-fluorophenyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide
CID 9276976
(3-amino-3-oxopropyl) 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 18284930
N-butyl-2-nitro-4-(trifluoromethyl)aniline
CID 15785099

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone?
The IUPAC name of 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone (CID 110824369) is 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone.
What is the SMILES notation for 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone?
The canonical SMILES for 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone is Cc1c(C(=O)CNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])oc2ccc(F)cc12.
What is the InChIKey of 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone?
The InChIKey is WTNXFFBIGCRZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F4N2O4/c1-9-12-7-11(19)3-5-16(12)28-17(9)15(25)8-23-13-4-2-10(18(20,21)22)6-14(13)24(26)27/h2-7,23H,8H2,1H3.
What are the key properties of 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone?
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone has a molecular weight of 396.30 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone is sourced from PubChem (CID 110824369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).