1-bromo-5-chloro-2-(3-chloro-2-ethoxycyclobutyl)oxy-4-fluorobenzene

C12H12BrCl2FO2 — CID 114042875

IUPAC1-bromo-5-chloro-2-(3-chloro-2-ethoxycyclobutyl)oxy-4-fluorobenzene
SMILESCCOC1C(Cl)CC1Oc1cc(F)c(Cl)cc1Br
InChIInChI=1S/C12H12BrCl2FO2/c1-2-17-12-8(15)4-11(12)18-10-5-9(16)7(14)3-6(10)13/h3,5,8,11-12H,2,4H2,1H3
InChIKeyWJBWWFQKKIWVTC-UHFFFAOYSA-N
MW358.03 g/mol
LogP4.41
Rot. Bonds4

About 1-bromo-5-chloro-2-(3-chloro-2-ethoxycyclobutyl)oxy-4-fluorobenzene

1-bromo-5-chloro-2-(3-chloro-2-ethoxycyclobutyl)oxy-4-fluorobenzene (PubChem CID 114042875) has the molecular formula C12H12BrCl2FO2 and a molecular weight of 358.03 g/mol. Its IUPAC name is 1-bromo-5-chloro-2-(3-chloro-2-ethoxycyclobutyl)oxy-4-fluorobenzene.

Molecular Properties

Compound Name1-bromo-5-chloro-2-(3-chloro-2-ethoxycyclobutyl)oxy-4-fluorobenzene
PubChem CID114042875
Molecular FormulaC12H12BrCl2FO2
Molecular Weight358.03 g/mol
Exact Mass355.94
IUPAC Name1-bromo-5-chloro-2-(3-chloro-2-ethoxycyclobutyl)oxy-4-fluorobenzene
SMILESCCOC1C(Cl)CC1Oc1cc(F)c(Cl)cc1Br
InChIInChI=1S/C12H12BrCl2FO2/c1-2-17-12-8(15)4-11(12)18-10-5-9(16)7(14)3-6(10)13/h3,5,8,11-12H,2,4H2,1H3
InChIKeyWJBWWFQKKIWVTC-UHFFFAOYSA-N
XLogP4.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.03
LogP ≤ 54.41
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

1-(3-chloro-2-ethoxycyclobutyl)oxy-4,5-difluoro-2-methylbenzene
CID 114276833
1-(3-chloro-2-ethoxycyclobutyl)oxy-2,3,4,5,6-pentafluorobenzene
CID 104675732
2-bromo-4-(3-chloro-2-ethoxycyclobutyl)oxy-1-(trifluoromethoxy)benzene
CID 102715069
1-chloro-4-(3-chloro-2-ethoxycyclobutyl)oxynaphthalene
CID 104675740
5-bromo-1-(3-chloro-2-propoxycyclobutyl)oxy-2,3-difluorobenzene
CID 107943140
2,4-dichloro-1-(3-chloro-2-propoxycyclobutyl)oxybenzene
CID 114018893
2-(3-bromo-2-ethoxycyclobutyl)oxy-1,4-dichlorobenzene
CID 104675489
5-(3-chloro-2-ethoxycyclobutyl)oxy-1,2,3-trimethoxybenzene
CID 104675915
1-(3-bromo-2-ethoxycyclobutyl)oxy-4,5-difluoro-2-methylbenzene
CID 114276832
1,3-dichloro-2-(3-chloro-2-ethoxycyclobutyl)oxy-5-nitrobenzene
CID 104675775
2-bromo-1-(3-bromo-2-ethoxycyclobutyl)oxy-4-methylbenzene
CID 104675645
3-bromo-1-(2-bromo-4-chloro-5-fluorophenoxy)spiro[3.4]octane
CID 114042874

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-chloro-2-(3-chloro-2-ethoxycyclobutyl)oxy-4-fluorobenzene?
The IUPAC name of 1-bromo-5-chloro-2-(3-chloro-2-ethoxycyclobutyl)oxy-4-fluorobenzene (CID 114042875) is 1-bromo-5-chloro-2-(3-chloro-2-ethoxycyclobutyl)oxy-4-fluorobenzene.
What is the SMILES notation for 1-bromo-5-chloro-2-(3-chloro-2-ethoxycyclobutyl)oxy-4-fluorobenzene?
The canonical SMILES for 1-bromo-5-chloro-2-(3-chloro-2-ethoxycyclobutyl)oxy-4-fluorobenzene is CCOC1C(Cl)CC1Oc1cc(F)c(Cl)cc1Br.
What is the InChIKey of 1-bromo-5-chloro-2-(3-chloro-2-ethoxycyclobutyl)oxy-4-fluorobenzene?
The InChIKey is WJBWWFQKKIWVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrCl2FO2/c1-2-17-12-8(15)4-11(12)18-10-5-9(16)7(14)3-6(10)13/h3,5,8,11-12H,2,4H2,1H3.
What are the key properties of 1-bromo-5-chloro-2-(3-chloro-2-ethoxycyclobutyl)oxy-4-fluorobenzene?
1-bromo-5-chloro-2-(3-chloro-2-ethoxycyclobutyl)oxy-4-fluorobenzene has a molecular weight of 358.03 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-chloro-2-(3-chloro-2-ethoxycyclobutyl)oxy-4-fluorobenzene is sourced from PubChem (CID 114042875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).