1-(3-bromo-2-propoxycyclobutyl)oxy-4-(trifluoromethyl)benzene

C14H16BrF3O2 — CID 107942872

IUPAC1-(3-bromo-2-propoxycyclobutyl)oxy-4-(trifluoromethyl)benzene
SMILESCCCOC1C(Br)CC1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H16BrF3O2/c1-2-7-19-13-11(15)8-12(13)20-10-5-3-9(4-6-10)14(16,17)18/h3-6,11-13H,2,7-8H2,1H3
InChIKeyKVABPVIWEAWTFB-UHFFFAOYSA-N
MW353.18 g/mol
LogP4.42
Rot. Bonds5

About 1-(3-bromo-2-propoxycyclobutyl)oxy-4-(trifluoromethyl)benzene

1-(3-bromo-2-propoxycyclobutyl)oxy-4-(trifluoromethyl)benzene (PubChem CID 107942872) has the molecular formula C14H16BrF3O2 and a molecular weight of 353.18 g/mol. Its IUPAC name is 1-(3-bromo-2-propoxycyclobutyl)oxy-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(3-bromo-2-propoxycyclobutyl)oxy-4-(trifluoromethyl)benzene
PubChem CID107942872
Molecular FormulaC14H16BrF3O2
Molecular Weight353.18 g/mol
Exact Mass352.03
IUPAC Name1-(3-bromo-2-propoxycyclobutyl)oxy-4-(trifluoromethyl)benzene
SMILESCCCOC1C(Br)CC1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H16BrF3O2/c1-2-7-19-13-11(15)8-12(13)20-10-5-3-9(4-6-10)14(16,17)18/h3-6,11-13H,2,7-8H2,1H3
InChIKeyKVABPVIWEAWTFB-UHFFFAOYSA-N
XLogP4.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromo-2-propoxycyclobutyl)oxynaphthalene
CID 107942742
1-(3-chloro-2-ethoxycyclobutyl)oxy-4-(trifluoromethyl)benzene
CID 113439942
1-(3-bromo-2-ethoxycyclobutyl)oxy-4-iodobenzene
CID 104675687
2-propoxy-3-[4-(trifluoromethoxy)phenoxy]cyclobutan-1-amine
CID 107943861
2-bromo-1-(3-bromo-2-propoxycyclobutyl)oxy-4-methoxybenzene
CID 107943085
1-(3-bromo-2-ethoxycyclobutyl)oxy-4-butylbenzene
CID 113439965
1-butoxy-4-(trifluoromethyl)benzene
CID 16731800
3-(4-bromophenoxy)-2-propoxycyclobutan-1-ol
CID 114018846
4-(3-bromo-2-propoxycyclobutyl)oxy-1-propylpyrazole
CID 114018958
1-(3-bromo-2-propoxycyclobutyl)oxy-3-chloro-2-fluorobenzene
CID 107943096
2-propoxy-3-(4-propoxyphenoxy)cyclobutan-1-amine
CID 107943448
1-(3-bromo-2-methoxycyclobutyl)oxy-3-(trifluoromethyl)benzene
CID 104673925

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-propoxycyclobutyl)oxy-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(3-bromo-2-propoxycyclobutyl)oxy-4-(trifluoromethyl)benzene (CID 107942872) is 1-(3-bromo-2-propoxycyclobutyl)oxy-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(3-bromo-2-propoxycyclobutyl)oxy-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(3-bromo-2-propoxycyclobutyl)oxy-4-(trifluoromethyl)benzene is CCCOC1C(Br)CC1Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(3-bromo-2-propoxycyclobutyl)oxy-4-(trifluoromethyl)benzene?
The InChIKey is KVABPVIWEAWTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF3O2/c1-2-7-19-13-11(15)8-12(13)20-10-5-3-9(4-6-10)14(16,17)18/h3-6,11-13H,2,7-8H2,1H3.
What are the key properties of 1-(3-bromo-2-propoxycyclobutyl)oxy-4-(trifluoromethyl)benzene?
1-(3-bromo-2-propoxycyclobutyl)oxy-4-(trifluoromethyl)benzene has a molecular weight of 353.18 g/mol, XLogP of 4.42, 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-4-(trifluoromethyl)benzene is sourced from PubChem (CID 107942872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).