N-[1-(1-benzofuran-2-yl)ethyl]-4-fluoro-2-nitroaniline

C16H13FN2O3 — CID 46827998

IUPACN-[1-(1-benzofuran-2-yl)ethyl]-4-fluoro-2-nitroaniline
SMILESCC(Nc1ccc(F)cc1[N+](=O)[O-])c1cc2ccccc2o1
InChIInChI=1S/C16H13FN2O3/c1-10(16-8-11-4-2-3-5-15(11)22-16)18-13-7-6-12(17)9-14(13)19(20)21/h2-10,18H,1H3
InChIKeyMPOONXFKHDYPOM-UHFFFAOYSA-N
MW300.29 g/mol
LogP4.65
Rot. Bonds4

About N-[1-(1-benzofuran-2-yl)ethyl]-4-fluoro-2-nitroaniline

N-[1-(1-benzofuran-2-yl)ethyl]-4-fluoro-2-nitroaniline (PubChem CID 46827998) has the molecular formula C16H13FN2O3 and a molecular weight of 300.29 g/mol. Its IUPAC name is N-[1-(1-benzofuran-2-yl)ethyl]-4-fluoro-2-nitroaniline.

Molecular Properties

Compound NameN-[1-(1-benzofuran-2-yl)ethyl]-4-fluoro-2-nitroaniline
PubChem CID46827998
Molecular FormulaC16H13FN2O3
Molecular Weight300.29 g/mol
Exact Mass300.09
IUPAC NameN-[1-(1-benzofuran-2-yl)ethyl]-4-fluoro-2-nitroaniline
SMILESCC(Nc1ccc(F)cc1[N+](=O)[O-])c1cc2ccccc2o1
InChIInChI=1S/C16H13FN2O3/c1-10(16-8-11-4-2-3-5-15(11)22-16)18-13-7-6-12(17)9-14(13)19(20)21/h2-10,18H,1H3
InChIKeyMPOONXFKHDYPOM-UHFFFAOYSA-N
XLogP4.65
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 54.65
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-(1-benzofuran-2-yl)ethyl]-4-fluoro-2-nitroaniline?
The IUPAC name of N-[1-(1-benzofuran-2-yl)ethyl]-4-fluoro-2-nitroaniline (CID 46827998) is N-[1-(1-benzofuran-2-yl)ethyl]-4-fluoro-2-nitroaniline.
What is the SMILES notation for N-[1-(1-benzofuran-2-yl)ethyl]-4-fluoro-2-nitroaniline?
The canonical SMILES for N-[1-(1-benzofuran-2-yl)ethyl]-4-fluoro-2-nitroaniline is CC(Nc1ccc(F)cc1[N+](=O)[O-])c1cc2ccccc2o1.
What is the InChIKey of N-[1-(1-benzofuran-2-yl)ethyl]-4-fluoro-2-nitroaniline?
The InChIKey is MPOONXFKHDYPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O3/c1-10(16-8-11-4-2-3-5-15(11)22-16)18-13-7-6-12(17)9-14(13)19(20)21/h2-10,18H,1H3.
What are the key properties of N-[1-(1-benzofuran-2-yl)ethyl]-4-fluoro-2-nitroaniline?
N-[1-(1-benzofuran-2-yl)ethyl]-4-fluoro-2-nitroaniline has a molecular weight of 300.29 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-benzofuran-2-yl)ethyl]-4-fluoro-2-nitroaniline is sourced from PubChem (CID 46827998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).