1-(3-bromo-2-methoxycyclobutyl)oxy-3-(trifluoromethyl)benzene

C12H12BrF3O2 — CID 104673925

IUPAC1-(3-bromo-2-methoxycyclobutyl)oxy-3-(trifluoromethyl)benzene
SMILESCOC1C(Br)CC1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H12BrF3O2/c1-17-11-9(13)6-10(11)18-8-4-2-3-7(5-8)12(14,15)16/h2-5,9-11H,6H2,1H3
InChIKeyBTYLMNYCXDFTPN-UHFFFAOYSA-N
MW325.12 g/mol
LogP3.63
Rot. Bonds3

About 1-(3-bromo-2-methoxycyclobutyl)oxy-3-(trifluoromethyl)benzene

1-(3-bromo-2-methoxycyclobutyl)oxy-3-(trifluoromethyl)benzene (PubChem CID 104673925) has the molecular formula C12H12BrF3O2 and a molecular weight of 325.12 g/mol. Its IUPAC name is 1-(3-bromo-2-methoxycyclobutyl)oxy-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(3-bromo-2-methoxycyclobutyl)oxy-3-(trifluoromethyl)benzene
PubChem CID104673925
Molecular FormulaC12H12BrF3O2
Molecular Weight325.12 g/mol
Exact Mass324.00
IUPAC Name1-(3-bromo-2-methoxycyclobutyl)oxy-3-(trifluoromethyl)benzene
SMILESCOC1C(Br)CC1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H12BrF3O2/c1-17-11-9(13)6-10(11)18-8-4-2-3-7(5-8)12(14,15)16/h2-5,9-11H,6H2,1H3
InChIKeyBTYLMNYCXDFTPN-UHFFFAOYSA-N
XLogP3.63
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.12
LogP ≤ 53.63
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-methoxycyclobutyl)oxy-3-(trifluoromethyl)benzene?
The IUPAC name of 1-(3-bromo-2-methoxycyclobutyl)oxy-3-(trifluoromethyl)benzene (CID 104673925) is 1-(3-bromo-2-methoxycyclobutyl)oxy-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(3-bromo-2-methoxycyclobutyl)oxy-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-(3-bromo-2-methoxycyclobutyl)oxy-3-(trifluoromethyl)benzene is COC1C(Br)CC1Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(3-bromo-2-methoxycyclobutyl)oxy-3-(trifluoromethyl)benzene?
The InChIKey is BTYLMNYCXDFTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3O2/c1-17-11-9(13)6-10(11)18-8-4-2-3-7(5-8)12(14,15)16/h2-5,9-11H,6H2,1H3.
What are the key properties of 1-(3-bromo-2-methoxycyclobutyl)oxy-3-(trifluoromethyl)benzene?
1-(3-bromo-2-methoxycyclobutyl)oxy-3-(trifluoromethyl)benzene has a molecular weight of 325.12 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-methoxycyclobutyl)oxy-3-(trifluoromethyl)benzene is sourced from PubChem (CID 104673925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).