3-(2,5-difluoro-4-nitrophenoxy)-2,2-diethylcyclobutan-1-one

C14H15F2NO4 — CID 66366439

IUPAC3-(2,5-difluoro-4-nitrophenoxy)-2,2-diethylcyclobutan-1-one
SMILESCCC1(CC)C(=O)CC1Oc1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C14H15F2NO4/c1-3-14(4-2)12(18)7-13(14)21-11-6-8(15)10(17(19)20)5-9(11)16/h5-6,13H,3-4,7H2,1-2H3
InChIKeyLCEKVIFSZFUOCJ-UHFFFAOYSA-N
MW299.27 g/mol
LogP3.40
Rot. Bonds5

About 3-(2,5-difluoro-4-nitrophenoxy)-2,2-diethylcyclobutan-1-one

3-(2,5-difluoro-4-nitrophenoxy)-2,2-diethylcyclobutan-1-one (PubChem CID 66366439) has the molecular formula C14H15F2NO4 and a molecular weight of 299.27 g/mol. Its IUPAC name is 3-(2,5-difluoro-4-nitrophenoxy)-2,2-diethylcyclobutan-1-one.

Molecular Properties

Compound Name3-(2,5-difluoro-4-nitrophenoxy)-2,2-diethylcyclobutan-1-one
PubChem CID66366439
Molecular FormulaC14H15F2NO4
Molecular Weight299.27 g/mol
Exact Mass299.10
IUPAC Name3-(2,5-difluoro-4-nitrophenoxy)-2,2-diethylcyclobutan-1-one
SMILESCCC1(CC)C(=O)CC1Oc1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C14H15F2NO4/c1-3-14(4-2)12(18)7-13(14)21-11-6-8(15)10(17(19)20)5-9(11)16/h5-6,13H,3-4,7H2,1-2H3
InChIKeyLCEKVIFSZFUOCJ-UHFFFAOYSA-N
XLogP3.40
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.27
LogP ≤ 53.40
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-(4-chloro-2-nitrophenoxy)-2,2-diethylcyclobutan-1-one
CID 66367222
2,2-diethyl-3-(4-methoxy-3-nitrophenoxy)cyclobutan-1-one
CID 103202314
1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-2-fluoro-5-methyl-4-nitrobenzene
CID 114418254
3-(2,5-difluoro-4-nitrophenoxy)azetidine
CID 63597612
3-(2,5-dimethyl-4-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-one
CID 66368090
3-(2,5-difluoro-4-nitrophenoxy)-2-ethoxy-N-methylcyclobutan-1-amine
CID 104676512
2,2-diethyl-3-(2-methoxy-4-methylphenoxy)cyclobutan-1-one
CID 66366795
1,4-difluoro-2,5-dinitrobenzene
CID 14951568
2,2-diethyl-3-naphthalen-1-yloxycyclobutan-1-one
CID 66368436
1-(3-chloro-2,2-dimethylcyclobutyl)oxy-2-fluoro-5-methyl-4-nitrobenzene
CID 114418256
3-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-diethylcyclobutan-1-amine
CID 103484351
1-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670116

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-difluoro-4-nitrophenoxy)-2,2-diethylcyclobutan-1-one?
The IUPAC name of 3-(2,5-difluoro-4-nitrophenoxy)-2,2-diethylcyclobutan-1-one (CID 66366439) is 3-(2,5-difluoro-4-nitrophenoxy)-2,2-diethylcyclobutan-1-one.
What is the SMILES notation for 3-(2,5-difluoro-4-nitrophenoxy)-2,2-diethylcyclobutan-1-one?
The canonical SMILES for 3-(2,5-difluoro-4-nitrophenoxy)-2,2-diethylcyclobutan-1-one is CCC1(CC)C(=O)CC1Oc1cc(F)c([N+](=O)[O-])cc1F.
What is the InChIKey of 3-(2,5-difluoro-4-nitrophenoxy)-2,2-diethylcyclobutan-1-one?
The InChIKey is LCEKVIFSZFUOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO4/c1-3-14(4-2)12(18)7-13(14)21-11-6-8(15)10(17(19)20)5-9(11)16/h5-6,13H,3-4,7H2,1-2H3.
What are the key properties of 3-(2,5-difluoro-4-nitrophenoxy)-2,2-diethylcyclobutan-1-one?
3-(2,5-difluoro-4-nitrophenoxy)-2,2-diethylcyclobutan-1-one has a molecular weight of 299.27 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluoro-4-nitrophenoxy)-2,2-diethylcyclobutan-1-one is sourced from PubChem (CID 66366439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).