1-(3-chloro-2,2-dimethylcyclobutyl)oxy-2-fluoro-5-methyl-4-nitrobenzene

C13H15ClFNO3 — CID 114418256

IUPAC1-(3-chloro-2,2-dimethylcyclobutyl)oxy-2-fluoro-5-methyl-4-nitrobenzene
SMILESCc1cc(OC2CC(Cl)C2(C)C)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15ClFNO3/c1-7-4-10(8(15)5-9(7)16(17)18)19-12-6-11(14)13(12,2)3/h4-5,11-12H,6H2,1-3H3
InChIKeyGEDKAIRNFHUSQI-UHFFFAOYSA-N
MW287.72 g/mol
LogP3.83
Rot. Bonds3

About 1-(3-chloro-2,2-dimethylcyclobutyl)oxy-2-fluoro-5-methyl-4-nitrobenzene

1-(3-chloro-2,2-dimethylcyclobutyl)oxy-2-fluoro-5-methyl-4-nitrobenzene (PubChem CID 114418256) has the molecular formula C13H15ClFNO3 and a molecular weight of 287.72 g/mol. Its IUPAC name is 1-(3-chloro-2,2-dimethylcyclobutyl)oxy-2-fluoro-5-methyl-4-nitrobenzene.

Molecular Properties

Compound Name1-(3-chloro-2,2-dimethylcyclobutyl)oxy-2-fluoro-5-methyl-4-nitrobenzene
PubChem CID114418256
Molecular FormulaC13H15ClFNO3
Molecular Weight287.72 g/mol
Exact Mass287.07
IUPAC Name1-(3-chloro-2,2-dimethylcyclobutyl)oxy-2-fluoro-5-methyl-4-nitrobenzene
SMILESCc1cc(OC2CC(Cl)C2(C)C)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15ClFNO3/c1-7-4-10(8(15)5-9(7)16(17)18)19-12-6-11(14)13(12,2)3/h4-5,11-12H,6H2,1-3H3
InChIKeyGEDKAIRNFHUSQI-UHFFFAOYSA-N
XLogP3.83
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-2-fluoro-5-methyl-4-nitrobenzene
CID 114418254
2-(3-chloro-2,2-dimethylcyclobutyl)oxy-1-fluoro-4-methylbenzene
CID 66344341
2-(2-fluoro-5-methyl-4-nitrophenoxy)cyclohexan-1-ol
CID 114417732
1-bromo-2-(3-chloro-2,2-dimethylcyclobutyl)oxy-4-nitrobenzene
CID 103013125
1-(3-chloro-2,2-dimethylcyclobutyl)oxy-4-nitrobenzene
CID 66346515
1-(3-chloro-2,2-dimethylcyclobutyl)oxy-2-fluoro-3-methylbenzene
CID 107662299
1-fluoro-4-methyl-5-nitro-2-(trifluoromethoxy)benzene
CID 134628194
3-(2,5-dimethyl-4-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-amine
CID 66352455
1-(3-chloro-2,2-dimethylcyclobutyl)oxy-2-methylbenzene
CID 66344846
1-fluoro-4-methoxy-2-methyl-5-nitrobenzene
CID 10583662
3-chloro-1-(2-fluoro-4-nitrophenoxy)spiro[3.5]nonane
CID 66344932
2-(3-chloro-2,2-diethylcyclobutyl)oxy-4-fluoro-1-nitrobenzene
CID 66343389

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2,2-dimethylcyclobutyl)oxy-2-fluoro-5-methyl-4-nitrobenzene?
The IUPAC name of 1-(3-chloro-2,2-dimethylcyclobutyl)oxy-2-fluoro-5-methyl-4-nitrobenzene (CID 114418256) is 1-(3-chloro-2,2-dimethylcyclobutyl)oxy-2-fluoro-5-methyl-4-nitrobenzene.
What is the SMILES notation for 1-(3-chloro-2,2-dimethylcyclobutyl)oxy-2-fluoro-5-methyl-4-nitrobenzene?
The canonical SMILES for 1-(3-chloro-2,2-dimethylcyclobutyl)oxy-2-fluoro-5-methyl-4-nitrobenzene is Cc1cc(OC2CC(Cl)C2(C)C)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 1-(3-chloro-2,2-dimethylcyclobutyl)oxy-2-fluoro-5-methyl-4-nitrobenzene?
The InChIKey is GEDKAIRNFHUSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO3/c1-7-4-10(8(15)5-9(7)16(17)18)19-12-6-11(14)13(12,2)3/h4-5,11-12H,6H2,1-3H3.
What are the key properties of 1-(3-chloro-2,2-dimethylcyclobutyl)oxy-2-fluoro-5-methyl-4-nitrobenzene?
1-(3-chloro-2,2-dimethylcyclobutyl)oxy-2-fluoro-5-methyl-4-nitrobenzene has a molecular weight of 287.72 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2,2-dimethylcyclobutyl)oxy-2-fluoro-5-methyl-4-nitrobenzene is sourced from PubChem (CID 114418256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).