N-(1-benzofuran-3-ylmethyl)-4-fluoro-2-nitroaniline

C15H11FN2O3 — CID 78963074

IUPACN-(1-benzofuran-3-ylmethyl)-4-fluoro-2-nitroaniline
SMILESO=[N+]([O-])c1cc(F)ccc1NCc1coc2ccccc12
InChIInChI=1S/C15H11FN2O3/c16-11-5-6-13(14(7-11)18(19)20)17-8-10-9-21-15-4-2-1-3-12(10)15/h1-7,9,17H,8H2
InChIKeyAQZLWRDOKQMAFF-UHFFFAOYSA-N
MW286.26 g/mol
LogP4.09
Rot. Bonds4

About N-(1-benzofuran-3-ylmethyl)-4-fluoro-2-nitroaniline

N-(1-benzofuran-3-ylmethyl)-4-fluoro-2-nitroaniline (PubChem CID 78963074) has the molecular formula C15H11FN2O3 and a molecular weight of 286.26 g/mol. Its IUPAC name is N-(1-benzofuran-3-ylmethyl)-4-fluoro-2-nitroaniline.

Molecular Properties

Compound NameN-(1-benzofuran-3-ylmethyl)-4-fluoro-2-nitroaniline
PubChem CID78963074
Molecular FormulaC15H11FN2O3
Molecular Weight286.26 g/mol
Exact Mass286.08
IUPAC NameN-(1-benzofuran-3-ylmethyl)-4-fluoro-2-nitroaniline
SMILESO=[N+]([O-])c1cc(F)ccc1NCc1coc2ccccc12
InChIInChI=1S/C15H11FN2O3/c16-11-5-6-13(14(7-11)18(19)20)17-8-10-9-21-15-4-2-1-3-12(10)15/h1-7,9,17H,8H2
InChIKeyAQZLWRDOKQMAFF-UHFFFAOYSA-N
XLogP4.09
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of N-(1-benzofuran-3-ylmethyl)-4-fluoro-2-nitroaniline?
The IUPAC name of N-(1-benzofuran-3-ylmethyl)-4-fluoro-2-nitroaniline (CID 78963074) is N-(1-benzofuran-3-ylmethyl)-4-fluoro-2-nitroaniline.
What is the SMILES notation for N-(1-benzofuran-3-ylmethyl)-4-fluoro-2-nitroaniline?
The canonical SMILES for N-(1-benzofuran-3-ylmethyl)-4-fluoro-2-nitroaniline is O=[N+]([O-])c1cc(F)ccc1NCc1coc2ccccc12.
What is the InChIKey of N-(1-benzofuran-3-ylmethyl)-4-fluoro-2-nitroaniline?
The InChIKey is AQZLWRDOKQMAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O3/c16-11-5-6-13(14(7-11)18(19)20)17-8-10-9-21-15-4-2-1-3-12(10)15/h1-7,9,17H,8H2.
What are the key properties of N-(1-benzofuran-3-ylmethyl)-4-fluoro-2-nitroaniline?
N-(1-benzofuran-3-ylmethyl)-4-fluoro-2-nitroaniline has a molecular weight of 286.26 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzofuran-3-ylmethyl)-4-fluoro-2-nitroaniline is sourced from PubChem (CID 78963074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).