5-bromo-1-(3-bromo-2-propoxycyclobutyl)oxy-2,3-difluorobenzene

C13H14Br2F2O2 — CID 107943139

IUPAC5-bromo-1-(3-bromo-2-propoxycyclobutyl)oxy-2,3-difluorobenzene
SMILESCCCOC1C(Br)CC1Oc1cc(Br)cc(F)c1F
InChIInChI=1S/C13H14Br2F2O2/c1-2-3-18-13-8(15)6-11(13)19-10-5-7(14)4-9(16)12(10)17/h4-5,8,11,13H,2-3,6H2,1H3
InChIKeyJPZSTXDDVPIPFO-UHFFFAOYSA-N
MW400.06 g/mol
LogP4.44
Rot. Bonds5

About 5-bromo-1-(3-bromo-2-propoxycyclobutyl)oxy-2,3-difluorobenzene

5-bromo-1-(3-bromo-2-propoxycyclobutyl)oxy-2,3-difluorobenzene (PubChem CID 107943139) has the molecular formula C13H14Br2F2O2 and a molecular weight of 400.06 g/mol. Its IUPAC name is 5-bromo-1-(3-bromo-2-propoxycyclobutyl)oxy-2,3-difluorobenzene.

Molecular Properties

Compound Name5-bromo-1-(3-bromo-2-propoxycyclobutyl)oxy-2,3-difluorobenzene
PubChem CID107943139
Molecular FormulaC13H14Br2F2O2
Molecular Weight400.06 g/mol
Exact Mass397.93
IUPAC Name5-bromo-1-(3-bromo-2-propoxycyclobutyl)oxy-2,3-difluorobenzene
SMILESCCCOC1C(Br)CC1Oc1cc(Br)cc(F)c1F
InChIInChI=1S/C13H14Br2F2O2/c1-2-3-18-13-8(15)6-11(13)19-10-5-7(14)4-9(16)12(10)17/h4-5,8,11,13H,2-3,6H2,1H3
InChIKeyJPZSTXDDVPIPFO-UHFFFAOYSA-N
XLogP4.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.06
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-bromo-1-(3-chloro-2-propoxycyclobutyl)oxy-2,3-difluorobenzene
CID 107943140
2-bromo-1-(3-bromo-2-propoxycyclobutyl)oxy-4-methoxybenzene
CID 107943085
1-(3-bromo-2-propoxycyclobutyl)oxy-3-chloro-2-fluorobenzene
CID 107943096
3-(5-bromo-2-fluorophenoxy)-2-propoxy-N-propylcyclobutan-1-amine
CID 107943889
5-bromo-2-(3-bromo-2-propoxycyclobutyl)oxy-1-methyl-3-nitrobenzene
CID 107943036
1-(3-bromo-2-ethoxycyclobutyl)oxy-4,5-difluoro-2-methylbenzene
CID 114276832
1-bromo-3-ethoxy-2-propoxycyclobutane
CID 107942786
5-bromo-1-decoxy-2,3-difluorobenzene
CID 107098815
2-(3-bromo-2-propoxycyclobutyl)oxynaphthalene
CID 107942742
1-(3-bromo-2-propoxycyclobutyl)oxy-4-(trifluoromethyl)benzene
CID 107942872
3-(4-bromo-2-fluorophenoxy)-2-ethoxycyclobutan-1-amine
CID 113440006
5-bromo-1,2-difluoro-3-[(4-propylcyclohexyl)methoxy]benzene
CID 134464969

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(3-bromo-2-propoxycyclobutyl)oxy-2,3-difluorobenzene?
The IUPAC name of 5-bromo-1-(3-bromo-2-propoxycyclobutyl)oxy-2,3-difluorobenzene (CID 107943139) is 5-bromo-1-(3-bromo-2-propoxycyclobutyl)oxy-2,3-difluorobenzene.
What is the SMILES notation for 5-bromo-1-(3-bromo-2-propoxycyclobutyl)oxy-2,3-difluorobenzene?
The canonical SMILES for 5-bromo-1-(3-bromo-2-propoxycyclobutyl)oxy-2,3-difluorobenzene is CCCOC1C(Br)CC1Oc1cc(Br)cc(F)c1F.
What is the InChIKey of 5-bromo-1-(3-bromo-2-propoxycyclobutyl)oxy-2,3-difluorobenzene?
The InChIKey is JPZSTXDDVPIPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2F2O2/c1-2-3-18-13-8(15)6-11(13)19-10-5-7(14)4-9(16)12(10)17/h4-5,8,11,13H,2-3,6H2,1H3.
What are the key properties of 5-bromo-1-(3-bromo-2-propoxycyclobutyl)oxy-2,3-difluorobenzene?
5-bromo-1-(3-bromo-2-propoxycyclobutyl)oxy-2,3-difluorobenzene has a molecular weight of 400.06 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(3-bromo-2-propoxycyclobutyl)oxy-2,3-difluorobenzene is sourced from PubChem (CID 107943139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).