4-(2,5-difluoro-4-nitrophenoxy)pentan-2-one

C11H11F2NO4 — CID 64697339

IUPAC4-(2,5-difluoro-4-nitrophenoxy)pentan-2-one
SMILESCC(=O)CC(C)Oc1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C11H11F2NO4/c1-6(15)3-7(2)18-11-5-8(12)10(14(16)17)4-9(11)13/h4-5,7H,3H2,1-2H3
InChIKeyQQNYMSGEYWLMRO-UHFFFAOYSA-N
MW259.21 g/mol
LogP2.62
Rot. Bonds5

About 4-(2,5-difluoro-4-nitrophenoxy)pentan-2-one

4-(2,5-difluoro-4-nitrophenoxy)pentan-2-one (PubChem CID 64697339) has the molecular formula C11H11F2NO4 and a molecular weight of 259.21 g/mol. Its IUPAC name is 4-(2,5-difluoro-4-nitrophenoxy)pentan-2-one.

Molecular Properties

Compound Name4-(2,5-difluoro-4-nitrophenoxy)pentan-2-one
PubChem CID64697339
Molecular FormulaC11H11F2NO4
Molecular Weight259.21 g/mol
Exact Mass259.07
IUPAC Name4-(2,5-difluoro-4-nitrophenoxy)pentan-2-one
SMILESCC(=O)CC(C)Oc1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C11H11F2NO4/c1-6(15)3-7(2)18-11-5-8(12)10(14(16)17)4-9(11)13/h4-5,7H,3H2,1-2H3
InChIKeyQQNYMSGEYWLMRO-UHFFFAOYSA-N
XLogP2.62
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.21
LogP ≤ 52.62
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

3-(3-fluoro-4-nitrophenoxy)butanoic acid
CID 115000279
2-(2,5-difluoro-4-nitrophenoxy)acetic acid
CID 63600039
1-[2-(difluoromethoxy)-4-fluoro-5-nitrophenyl]ethanone
CID 171031879
1-(2,5-difluoro-4-nitrophenoxy)-2,3-dimethylbutan-2-ol
CID 114496076
2-(2,5-difluoro-4-nitrophenoxy)-N'-hydroxybutanimidamide
CID 55217418
acetic acid;1,2,4-trifluoro-5-nitrobenzene
CID 174830046
(2,4-difluoro-5-nitrophenyl) acetate
CID 174766654
2-(2,5-difluoro-4-nitrophenoxy)butanimidamide
CID 55217610
4-(2-bromo-4-chloro-6-nitrophenoxy)pentan-2-one
CID 64699173
1,4-difluoro-2,5-dinitrobenzene
CID 14951568
ethyl 2-amino-3-(2,5-difluoro-4-nitrophenoxy)propanoate
CID 63598668
4-methylpentan-2-yl 2,5-difluoro-4-nitrobenzoate
CID 104700542

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluoro-4-nitrophenoxy)pentan-2-one?
The IUPAC name of 4-(2,5-difluoro-4-nitrophenoxy)pentan-2-one (CID 64697339) is 4-(2,5-difluoro-4-nitrophenoxy)pentan-2-one.
What is the SMILES notation for 4-(2,5-difluoro-4-nitrophenoxy)pentan-2-one?
The canonical SMILES for 4-(2,5-difluoro-4-nitrophenoxy)pentan-2-one is CC(=O)CC(C)Oc1cc(F)c([N+](=O)[O-])cc1F.
What is the InChIKey of 4-(2,5-difluoro-4-nitrophenoxy)pentan-2-one?
The InChIKey is QQNYMSGEYWLMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO4/c1-6(15)3-7(2)18-11-5-8(12)10(14(16)17)4-9(11)13/h4-5,7H,3H2,1-2H3.
What are the key properties of 4-(2,5-difluoro-4-nitrophenoxy)pentan-2-one?
4-(2,5-difluoro-4-nitrophenoxy)pentan-2-one has a molecular weight of 259.21 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-difluoro-4-nitrophenoxy)pentan-2-one is sourced from PubChem (CID 64697339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).