1-(3-bromo-2-propoxycyclobutyl)oxy-3-chloro-2-fluorobenzene

C13H15BrClFO2 — CID 107943096

IUPAC1-(3-bromo-2-propoxycyclobutyl)oxy-3-chloro-2-fluorobenzene
SMILESCCCOC1C(Br)CC1Oc1cccc(Cl)c1F
InChIInChI=1S/C13H15BrClFO2/c1-2-6-17-13-8(14)7-11(13)18-10-5-3-4-9(15)12(10)16/h3-5,8,11,13H,2,6-7H2,1H3
InChIKeyDNBZJIPCWDPXRS-UHFFFAOYSA-N
MW337.62 g/mol
LogP4.19
Rot. Bonds5

About 1-(3-bromo-2-propoxycyclobutyl)oxy-3-chloro-2-fluorobenzene

1-(3-bromo-2-propoxycyclobutyl)oxy-3-chloro-2-fluorobenzene (PubChem CID 107943096) has the molecular formula C13H15BrClFO2 and a molecular weight of 337.62 g/mol. Its IUPAC name is 1-(3-bromo-2-propoxycyclobutyl)oxy-3-chloro-2-fluorobenzene.

Molecular Properties

Compound Name1-(3-bromo-2-propoxycyclobutyl)oxy-3-chloro-2-fluorobenzene
PubChem CID107943096
Molecular FormulaC13H15BrClFO2
Molecular Weight337.62 g/mol
Exact Mass335.99
IUPAC Name1-(3-bromo-2-propoxycyclobutyl)oxy-3-chloro-2-fluorobenzene
SMILESCCCOC1C(Br)CC1Oc1cccc(Cl)c1F
InChIInChI=1S/C13H15BrClFO2/c1-2-6-17-13-8(14)7-11(13)18-10-5-3-4-9(15)12(10)16/h3-5,8,11,13H,2,6-7H2,1H3
InChIKeyDNBZJIPCWDPXRS-UHFFFAOYSA-N
XLogP4.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.62
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-propoxycyclobutyl)oxy-3-chloro-2-fluorobenzene?
The IUPAC name of 1-(3-bromo-2-propoxycyclobutyl)oxy-3-chloro-2-fluorobenzene (CID 107943096) is 1-(3-bromo-2-propoxycyclobutyl)oxy-3-chloro-2-fluorobenzene.
What is the SMILES notation for 1-(3-bromo-2-propoxycyclobutyl)oxy-3-chloro-2-fluorobenzene?
The canonical SMILES for 1-(3-bromo-2-propoxycyclobutyl)oxy-3-chloro-2-fluorobenzene is CCCOC1C(Br)CC1Oc1cccc(Cl)c1F.
What is the InChIKey of 1-(3-bromo-2-propoxycyclobutyl)oxy-3-chloro-2-fluorobenzene?
The InChIKey is DNBZJIPCWDPXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClFO2/c1-2-6-17-13-8(14)7-11(13)18-10-5-3-4-9(15)12(10)16/h3-5,8,11,13H,2,6-7H2,1H3.
What are the key properties of 1-(3-bromo-2-propoxycyclobutyl)oxy-3-chloro-2-fluorobenzene?
1-(3-bromo-2-propoxycyclobutyl)oxy-3-chloro-2-fluorobenzene has a molecular weight of 337.62 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-propoxycyclobutyl)oxy-3-chloro-2-fluorobenzene is sourced from PubChem (CID 107943096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).