2-methoxy-3-[2-nitro-4-(trifluoromethyl)phenoxy]cyclobutan-1-one

C12H10F3NO5 — CID 104673520

IUPAC2-methoxy-3-[2-nitro-4-(trifluoromethyl)phenoxy]cyclobutan-1-one
SMILESCOC1C(=O)CC1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10F3NO5/c1-20-11-8(17)5-10(11)21-9-3-2-6(12(13,14)15)4-7(9)16(18)19/h2-4,10-11H,5H2,1H3
InChIKeyLMLCAAXUJHBSDQ-UHFFFAOYSA-N
MW305.21 g/mol
LogP2.35
Rot. Bonds4

About 2-methoxy-3-[2-nitro-4-(trifluoromethyl)phenoxy]cyclobutan-1-one

2-methoxy-3-[2-nitro-4-(trifluoromethyl)phenoxy]cyclobutan-1-one (PubChem CID 104673520) has the molecular formula C12H10F3NO5 and a molecular weight of 305.21 g/mol. Its IUPAC name is 2-methoxy-3-[2-nitro-4-(trifluoromethyl)phenoxy]cyclobutan-1-one.

Molecular Properties

Compound Name2-methoxy-3-[2-nitro-4-(trifluoromethyl)phenoxy]cyclobutan-1-one
PubChem CID104673520
Molecular FormulaC12H10F3NO5
Molecular Weight305.21 g/mol
Exact Mass305.05
IUPAC Name2-methoxy-3-[2-nitro-4-(trifluoromethyl)phenoxy]cyclobutan-1-one
SMILESCOC1C(=O)CC1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10F3NO5/c1-20-11-8(17)5-10(11)21-9-3-2-6(12(13,14)15)4-7(9)16(18)19/h2-4,10-11H,5H2,1H3
InChIKeyLMLCAAXUJHBSDQ-UHFFFAOYSA-N
XLogP2.35
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.21
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-methoxy-3-(2-nitrophenoxy)cyclobutan-1-one
CID 104673346
trans-(1R,2R)-2-[2-nitro-4-(trifluoromethyl)phenoxy]cyclopentan-1-ol
CID 102735560
2-methoxy-3-(2-methoxy-4-nitrophenoxy)cyclobutan-1-one
CID 104673469
N-ethyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]cyclobutan-1-amine
CID 82000897
2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanal
CID 10683913
methyl (2S,4R)-4-[2-nitro-4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride
CID 126969482
2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]oxirane
CID 82007824
[2-nitro-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate
CID 174495859
1-(5-fluoro-2-nitrophenoxy)-2-nitro-4-(trifluoromethyl)benzene
CID 9311790
methanol;1-methoxy-3-methyl-2-nitro-4-(trifluoromethyl)benzene;1-methoxy-2-nitro-4-(trifluoromethyl)benzene
CID 159678987
ethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanoate
CID 11461383
ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate
CID 30329

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[2-nitro-4-(trifluoromethyl)phenoxy]cyclobutan-1-one?
The IUPAC name of 2-methoxy-3-[2-nitro-4-(trifluoromethyl)phenoxy]cyclobutan-1-one (CID 104673520) is 2-methoxy-3-[2-nitro-4-(trifluoromethyl)phenoxy]cyclobutan-1-one.
What is the SMILES notation for 2-methoxy-3-[2-nitro-4-(trifluoromethyl)phenoxy]cyclobutan-1-one?
The canonical SMILES for 2-methoxy-3-[2-nitro-4-(trifluoromethyl)phenoxy]cyclobutan-1-one is COC1C(=O)CC1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-methoxy-3-[2-nitro-4-(trifluoromethyl)phenoxy]cyclobutan-1-one?
The InChIKey is LMLCAAXUJHBSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO5/c1-20-11-8(17)5-10(11)21-9-3-2-6(12(13,14)15)4-7(9)16(18)19/h2-4,10-11H,5H2,1H3.
What are the key properties of 2-methoxy-3-[2-nitro-4-(trifluoromethyl)phenoxy]cyclobutan-1-one?
2-methoxy-3-[2-nitro-4-(trifluoromethyl)phenoxy]cyclobutan-1-one has a molecular weight of 305.21 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[2-nitro-4-(trifluoromethyl)phenoxy]cyclobutan-1-one is sourced from PubChem (CID 104673520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).