2-(3-chloro-2,2-diethylcyclobutyl)oxy-4-fluoro-1-nitrobenzene

C14H17ClFNO3 — CID 66343389

IUPAC2-(3-chloro-2,2-diethylcyclobutyl)oxy-4-fluoro-1-nitrobenzene
SMILESCCC1(CC)C(Cl)CC1Oc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H17ClFNO3/c1-3-14(4-2)12(15)8-13(14)20-11-7-9(16)5-6-10(11)17(18)19/h5-7,12-13H,3-4,8H2,1-2H3
InChIKeyXLPIDMJSMWIYBR-UHFFFAOYSA-N
MW301.75 g/mol
LogP4.30
Rot. Bonds5

About 2-(3-chloro-2,2-diethylcyclobutyl)oxy-4-fluoro-1-nitrobenzene

2-(3-chloro-2,2-diethylcyclobutyl)oxy-4-fluoro-1-nitrobenzene (PubChem CID 66343389) has the molecular formula C14H17ClFNO3 and a molecular weight of 301.75 g/mol. Its IUPAC name is 2-(3-chloro-2,2-diethylcyclobutyl)oxy-4-fluoro-1-nitrobenzene.

Molecular Properties

Compound Name2-(3-chloro-2,2-diethylcyclobutyl)oxy-4-fluoro-1-nitrobenzene
PubChem CID66343389
Molecular FormulaC14H17ClFNO3
Molecular Weight301.75 g/mol
Exact Mass301.09
IUPAC Name2-(3-chloro-2,2-diethylcyclobutyl)oxy-4-fluoro-1-nitrobenzene
SMILESCCC1(CC)C(Cl)CC1Oc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H17ClFNO3/c1-3-14(4-2)12(15)8-13(14)20-11-7-9(16)5-6-10(11)17(18)19/h5-7,12-13H,3-4,8H2,1-2H3
InChIKeyXLPIDMJSMWIYBR-UHFFFAOYSA-N
XLogP4.30
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 54.30
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

2,2-diethyl-3-(5-fluoro-2-nitrophenoxy)cyclobutan-1-ol
CID 66367092
1-(3-bromo-2,2-diethylcyclobutyl)oxy-4-fluoro-2-nitrobenzene
CID 66343915
2-(3-bromo-2,2-diethylcyclobutyl)oxy-4-chloro-1-nitrobenzene
CID 66344119
2-(3-chloro-2,2-diethylcyclobutyl)oxy-1-methoxy-4-nitrobenzene
CID 66345076
2,2-diethyl-3-(5-methoxy-2-nitrophenoxy)cyclobutan-1-ol
CID 102703796
4-(5-fluoro-2-nitrophenoxy)cyclopentane-1,2-diol
CID 76781849
3-(5-fluoro-2-nitrophenoxy)spiro[3.5]nonan-1-amine
CID 66357950
2-(3,4-dimethoxycyclopentyl)oxy-4-fluoro-1-nitrobenzene
CID 76781895
(3S,5S)-3-(5-fluoro-2-nitrophenoxy)-5-methyloxolan-2-one
CID 51923988
2-(3-bromocyclobutyl)oxy-4-fluoro-1-nitrobenzene
CID 66343806
2-ethyl-2-methyl-3-(5-methyl-2-nitrophenoxy)cyclobutan-1-amine
CID 66357396
3-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-diethylcyclobutan-1-amine
CID 103484351

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2,2-diethylcyclobutyl)oxy-4-fluoro-1-nitrobenzene?
The IUPAC name of 2-(3-chloro-2,2-diethylcyclobutyl)oxy-4-fluoro-1-nitrobenzene (CID 66343389) is 2-(3-chloro-2,2-diethylcyclobutyl)oxy-4-fluoro-1-nitrobenzene.
What is the SMILES notation for 2-(3-chloro-2,2-diethylcyclobutyl)oxy-4-fluoro-1-nitrobenzene?
The canonical SMILES for 2-(3-chloro-2,2-diethylcyclobutyl)oxy-4-fluoro-1-nitrobenzene is CCC1(CC)C(Cl)CC1Oc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(3-chloro-2,2-diethylcyclobutyl)oxy-4-fluoro-1-nitrobenzene?
The InChIKey is XLPIDMJSMWIYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO3/c1-3-14(4-2)12(15)8-13(14)20-11-7-9(16)5-6-10(11)17(18)19/h5-7,12-13H,3-4,8H2,1-2H3.
What are the key properties of 2-(3-chloro-2,2-diethylcyclobutyl)oxy-4-fluoro-1-nitrobenzene?
2-(3-chloro-2,2-diethylcyclobutyl)oxy-4-fluoro-1-nitrobenzene has a molecular weight of 301.75 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2,2-diethylcyclobutyl)oxy-4-fluoro-1-nitrobenzene is sourced from PubChem (CID 66343389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).