4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-2-nitroaniline

C15H13FN2O4 — CID 6454886

IUPAC4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-2-nitroaniline
SMILESNc1ccc(C2(c3ccc(F)cc3)OCCO2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H13FN2O4/c16-12-4-1-10(2-5-12)15(21-7-8-22-15)11-3-6-13(17)14(9-11)18(19)20/h1-6,9H,7-8,17H2
InChIKeyISYYBUVYPKLKIJ-UHFFFAOYSA-N
MW304.28 g/mol
LogP2.56
Rot. Bonds3

About 4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-2-nitroaniline

4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-2-nitroaniline (PubChem CID 6454886) has the molecular formula C15H13FN2O4 and a molecular weight of 304.28 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-2-nitroaniline.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-2-nitroaniline
PubChem CID6454886
Molecular FormulaC15H13FN2O4
Molecular Weight304.28 g/mol
Exact Mass304.09
IUPAC Name4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-2-nitroaniline
SMILESNc1ccc(C2(c3ccc(F)cc3)OCCO2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H13FN2O4/c16-12-4-1-10(2-5-12)15(21-7-8-22-15)11-3-6-13(17)14(9-11)18(19)20/h1-6,9H,7-8,17H2
InChIKeyISYYBUVYPKLKIJ-UHFFFAOYSA-N
XLogP2.56
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.28
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-2-nitroaniline?
The IUPAC name of 4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-2-nitroaniline (CID 6454886) is 4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-2-nitroaniline.
What is the SMILES notation for 4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-2-nitroaniline?
The canonical SMILES for 4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-2-nitroaniline is Nc1ccc(C2(c3ccc(F)cc3)OCCO2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-2-nitroaniline?
The InChIKey is ISYYBUVYPKLKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O4/c16-12-4-1-10(2-5-12)15(21-7-8-22-15)11-3-6-13(17)14(9-11)18(19)20/h1-6,9H,7-8,17H2.
What are the key properties of 4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-2-nitroaniline?
4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-2-nitroaniline has a molecular weight of 304.28 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-2-nitroaniline is sourced from PubChem (CID 6454886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).