1-(3-bromo-2-ethoxycyclobutyl)oxy-2-fluoro-4-nitrobenzene

C12H13BrFNO4 — CID 113439946

IUPAC1-(3-bromo-2-ethoxycyclobutyl)oxy-2-fluoro-4-nitrobenzene
SMILESCCOC1C(Br)CC1Oc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C12H13BrFNO4/c1-2-18-12-8(13)6-11(12)19-10-4-3-7(15(16)17)5-9(10)14/h3-5,8,11-12H,2,6H2,1H3
InChIKeyFKIGEMXLFSSDEY-UHFFFAOYSA-N
MW334.14 g/mol
LogP3.05
Rot. Bonds5

About 1-(3-bromo-2-ethoxycyclobutyl)oxy-2-fluoro-4-nitrobenzene

1-(3-bromo-2-ethoxycyclobutyl)oxy-2-fluoro-4-nitrobenzene (PubChem CID 113439946) has the molecular formula C12H13BrFNO4 and a molecular weight of 334.14 g/mol. Its IUPAC name is 1-(3-bromo-2-ethoxycyclobutyl)oxy-2-fluoro-4-nitrobenzene.

Molecular Properties

Compound Name1-(3-bromo-2-ethoxycyclobutyl)oxy-2-fluoro-4-nitrobenzene
PubChem CID113439946
Molecular FormulaC12H13BrFNO4
Molecular Weight334.14 g/mol
Exact Mass333.00
IUPAC Name1-(3-bromo-2-ethoxycyclobutyl)oxy-2-fluoro-4-nitrobenzene
SMILESCCOC1C(Br)CC1Oc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C12H13BrFNO4/c1-2-18-12-8(13)6-11(12)19-10-4-3-7(15(16)17)5-9(10)14/h3-5,8,11-12H,2,6H2,1H3
InChIKeyFKIGEMXLFSSDEY-UHFFFAOYSA-N
XLogP3.05
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.14
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-(2-fluoro-4-nitrophenoxy)-2-methoxycyclobutan-1-ol
CID 104673652
1-(3-bromo-2-ethoxycyclobutyl)oxy-4,5-difluoro-2-methylbenzene
CID 114276832
2-ethoxy-3-(2-methoxy-4-nitrophenoxy)-N-methylcyclobutan-1-amine
CID 104676461
cis-(1S,2R)-4,4-difluoro-2-(2-fluoro-4-nitrophenoxy)cyclopentan-1-ol
CID 139548238
3-(4-bromo-2-fluorophenoxy)-2-ethoxycyclobutan-1-amine
CID 113440006
2-(2-fluoro-4-nitrophenoxy)-N-methylcyclohexan-1-amine
CID 102634184
2-(3-bromo-2-ethoxycyclobutyl)oxy-1,4-dichlorobenzene
CID 104675489
2-bromo-1-(3-bromo-2-ethoxycyclobutyl)oxy-4-methylbenzene
CID 104675645
3-(3-bromo-2-ethoxycyclobutyl)oxy-2-ethyl-6-methylpyridine
CID 103176155
3-(2,5-difluoro-4-nitrophenoxy)-2-ethoxy-N-methylcyclobutan-1-amine
CID 104676512
1-butoxy-2-fluoro-4-nitrobenzene
CID 69029927
3-(2-bromo-5-nitrophenoxy)-2-propoxycyclobutan-1-amine
CID 107943905

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-ethoxycyclobutyl)oxy-2-fluoro-4-nitrobenzene?
The IUPAC name of 1-(3-bromo-2-ethoxycyclobutyl)oxy-2-fluoro-4-nitrobenzene (CID 113439946) is 1-(3-bromo-2-ethoxycyclobutyl)oxy-2-fluoro-4-nitrobenzene.
What is the SMILES notation for 1-(3-bromo-2-ethoxycyclobutyl)oxy-2-fluoro-4-nitrobenzene?
The canonical SMILES for 1-(3-bromo-2-ethoxycyclobutyl)oxy-2-fluoro-4-nitrobenzene is CCOC1C(Br)CC1Oc1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of 1-(3-bromo-2-ethoxycyclobutyl)oxy-2-fluoro-4-nitrobenzene?
The InChIKey is FKIGEMXLFSSDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO4/c1-2-18-12-8(13)6-11(12)19-10-4-3-7(15(16)17)5-9(10)14/h3-5,8,11-12H,2,6H2,1H3.
What are the key properties of 1-(3-bromo-2-ethoxycyclobutyl)oxy-2-fluoro-4-nitrobenzene?
1-(3-bromo-2-ethoxycyclobutyl)oxy-2-fluoro-4-nitrobenzene has a molecular weight of 334.14 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-ethoxycyclobutyl)oxy-2-fluoro-4-nitrobenzene is sourced from PubChem (CID 113439946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).