1-(4-fluorophenyl)-3-(4-nitrophenoxy)propan-2-one

C15H12FNO4 — CID 61031388

IUPAC1-(4-fluorophenyl)-3-(4-nitrophenoxy)propan-2-one
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)Cc1ccc(F)cc1
InChIInChI=1S/C15H12FNO4/c16-12-3-1-11(2-4-12)9-14(18)10-21-15-7-5-13(6-8-15)17(19)20/h1-8H,9-10H2
InChIKeyKSKJMILLIDHXKQ-UHFFFAOYSA-N
MW289.26 g/mol
LogP2.92
Rot. Bonds6

About 1-(4-fluorophenyl)-3-(4-nitrophenoxy)propan-2-one

1-(4-fluorophenyl)-3-(4-nitrophenoxy)propan-2-one (PubChem CID 61031388) has the molecular formula C15H12FNO4 and a molecular weight of 289.26 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(4-nitrophenoxy)propan-2-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(4-nitrophenoxy)propan-2-one
PubChem CID61031388
Molecular FormulaC15H12FNO4
Molecular Weight289.26 g/mol
Exact Mass289.08
IUPAC Name1-(4-fluorophenyl)-3-(4-nitrophenoxy)propan-2-one
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)Cc1ccc(F)cc1
InChIInChI=1S/C15H12FNO4/c16-12-3-1-11(2-4-12)9-14(18)10-21-15-7-5-13(6-8-15)17(19)20/h1-8H,9-10H2
InChIKeyKSKJMILLIDHXKQ-UHFFFAOYSA-N
XLogP2.92
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 52.92
H-Bond Donors ≤ 50
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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Related Compounds

1-(4-nitrophenoxy)-3-phenylpropan-2-one
CID 61031518
1-(2-fluorophenyl)-3-(4-nitrophenoxy)propan-2-one
CID 61031387
1-(4-fluorophenoxy)-3-phenylpropan-2-one
CID 43799903
N-cyclopropyl-N-[(4-fluorophenyl)methyl]-2-(4-nitrophenoxy)acetamide
CID 18200592
1-methoxy-3-(4-nitrophenoxy)propan-2-one
CID 107508000
1-(4-fluorophenyl)-2-(4-nitrophenyl)ethanone
CID 23372647
[2-(4-fluorophenyl)-2-oxoethyl] 2-(4-nitrophenyl)acetate
CID 23820536
2-[4-[[2-(4-nitrophenyl)acetyl]amino]phenoxy]acetate
CID 2231936
N'-[2-(4-nitrophenoxy)acetyl]-2-phenylacetohydrazide
CID 922307
1-(3-bromo-4-fluorophenoxy)-3-(4-fluorophenyl)propan-2-one
CID 83234141
3-[3-(4-fluorophenyl)-2-oxopropoxy]benzonitrile
CID 62030654
[2-(4-nitrophenoxy)-2-oxoethyl] 2-(4-nitrophenyl)acetate
CID 175037095

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-(4-nitrophenoxy)propan-2-one?
The IUPAC name of 1-(4-fluorophenyl)-3-(4-nitrophenoxy)propan-2-one (CID 61031388) is 1-(4-fluorophenyl)-3-(4-nitrophenoxy)propan-2-one.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(4-nitrophenoxy)propan-2-one?
The canonical SMILES for 1-(4-fluorophenyl)-3-(4-nitrophenoxy)propan-2-one is O=C(COc1ccc([N+](=O)[O-])cc1)Cc1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-(4-nitrophenoxy)propan-2-one?
The InChIKey is KSKJMILLIDHXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO4/c16-12-3-1-11(2-4-12)9-14(18)10-21-15-7-5-13(6-8-15)17(19)20/h1-8H,9-10H2.
What are the key properties of 1-(4-fluorophenyl)-3-(4-nitrophenoxy)propan-2-one?
1-(4-fluorophenyl)-3-(4-nitrophenoxy)propan-2-one has a molecular weight of 289.26 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(4-nitrophenoxy)propan-2-one is sourced from PubChem (CID 61031388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).