3-(4-fluoroanilino)-1-(3-nitrophenyl)propan-1-one

C15H13FN2O3 — CID 580285

IUPAC3-(4-fluoroanilino)-1-(3-nitrophenyl)propan-1-one
SMILESO=C(CCNc1ccc(F)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H13FN2O3/c16-12-4-6-13(7-5-12)17-9-8-15(19)11-2-1-3-14(10-11)18(20)21/h1-7,10,17H,8-9H2
InChIKeyAEXQSORQCYRTJF-UHFFFAOYSA-N
MW288.28 g/mol
LogP3.42
Rot. Bonds6

About 3-(4-fluoroanilino)-1-(3-nitrophenyl)propan-1-one

3-(4-fluoroanilino)-1-(3-nitrophenyl)propan-1-one (PubChem CID 580285) has the molecular formula C15H13FN2O3 and a molecular weight of 288.28 g/mol. Its IUPAC name is 3-(4-fluoroanilino)-1-(3-nitrophenyl)propan-1-one.

Molecular Properties

Compound Name3-(4-fluoroanilino)-1-(3-nitrophenyl)propan-1-one
PubChem CID580285
Molecular FormulaC15H13FN2O3
Molecular Weight288.28 g/mol
Exact Mass288.09
IUPAC Name3-(4-fluoroanilino)-1-(3-nitrophenyl)propan-1-one
SMILESO=C(CCNc1ccc(F)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H13FN2O3/c16-12-4-6-13(7-5-12)17-9-8-15(19)11-2-1-3-14(10-11)18(20)21/h1-7,10,17H,8-9H2
InChIKeyAEXQSORQCYRTJF-UHFFFAOYSA-N
XLogP3.42
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 53.42
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 3-(4-fluoroanilino)-1-(3-nitrophenyl)propan-1-one?
The IUPAC name of 3-(4-fluoroanilino)-1-(3-nitrophenyl)propan-1-one (CID 580285) is 3-(4-fluoroanilino)-1-(3-nitrophenyl)propan-1-one.
What is the SMILES notation for 3-(4-fluoroanilino)-1-(3-nitrophenyl)propan-1-one?
The canonical SMILES for 3-(4-fluoroanilino)-1-(3-nitrophenyl)propan-1-one is O=C(CCNc1ccc(F)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-fluoroanilino)-1-(3-nitrophenyl)propan-1-one?
The InChIKey is AEXQSORQCYRTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O3/c16-12-4-6-13(7-5-12)17-9-8-15(19)11-2-1-3-14(10-11)18(20)21/h1-7,10,17H,8-9H2.
What are the key properties of 3-(4-fluoroanilino)-1-(3-nitrophenyl)propan-1-one?
3-(4-fluoroanilino)-1-(3-nitrophenyl)propan-1-one has a molecular weight of 288.28 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoroanilino)-1-(3-nitrophenyl)propan-1-one is sourced from PubChem (CID 580285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).