4-(3-chloro-2-methoxycyclobutyl)oxy-1-fluoro-2-(trifluoromethyl)benzene

C12H11ClF4O2 — CID 102747757

IUPAC4-(3-chloro-2-methoxycyclobutyl)oxy-1-fluoro-2-(trifluoromethyl)benzene
SMILESCOC1C(Cl)CC1Oc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C12H11ClF4O2/c1-18-11-8(13)5-10(11)19-6-2-3-9(14)7(4-6)12(15,16)17/h2-4,8,10-11H,5H2,1H3
InChIKeyOLUBNZCWXQEUSK-UHFFFAOYSA-N
MW298.66 g/mol
LogP3.62
Rot. Bonds3

About 4-(3-chloro-2-methoxycyclobutyl)oxy-1-fluoro-2-(trifluoromethyl)benzene

4-(3-chloro-2-methoxycyclobutyl)oxy-1-fluoro-2-(trifluoromethyl)benzene (PubChem CID 102747757) has the molecular formula C12H11ClF4O2 and a molecular weight of 298.66 g/mol. Its IUPAC name is 4-(3-chloro-2-methoxycyclobutyl)oxy-1-fluoro-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-(3-chloro-2-methoxycyclobutyl)oxy-1-fluoro-2-(trifluoromethyl)benzene
PubChem CID102747757
Molecular FormulaC12H11ClF4O2
Molecular Weight298.66 g/mol
Exact Mass298.04
IUPAC Name4-(3-chloro-2-methoxycyclobutyl)oxy-1-fluoro-2-(trifluoromethyl)benzene
SMILESCOC1C(Cl)CC1Oc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C12H11ClF4O2/c1-18-11-8(13)5-10(11)19-6-2-3-9(14)7(4-6)12(15,16)17/h2-4,8,10-11H,5H2,1H3
InChIKeyOLUBNZCWXQEUSK-UHFFFAOYSA-N
XLogP3.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.66
LogP ≤ 53.62
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 4-(3-chloro-2-methoxycyclobutyl)oxy-1-fluoro-2-(trifluoromethyl)benzene?
The IUPAC name of 4-(3-chloro-2-methoxycyclobutyl)oxy-1-fluoro-2-(trifluoromethyl)benzene (CID 102747757) is 4-(3-chloro-2-methoxycyclobutyl)oxy-1-fluoro-2-(trifluoromethyl)benzene.
What is the SMILES notation for 4-(3-chloro-2-methoxycyclobutyl)oxy-1-fluoro-2-(trifluoromethyl)benzene?
The canonical SMILES for 4-(3-chloro-2-methoxycyclobutyl)oxy-1-fluoro-2-(trifluoromethyl)benzene is COC1C(Cl)CC1Oc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 4-(3-chloro-2-methoxycyclobutyl)oxy-1-fluoro-2-(trifluoromethyl)benzene?
The InChIKey is OLUBNZCWXQEUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF4O2/c1-18-11-8(13)5-10(11)19-6-2-3-9(14)7(4-6)12(15,16)17/h2-4,8,10-11H,5H2,1H3.
What are the key properties of 4-(3-chloro-2-methoxycyclobutyl)oxy-1-fluoro-2-(trifluoromethyl)benzene?
4-(3-chloro-2-methoxycyclobutyl)oxy-1-fluoro-2-(trifluoromethyl)benzene has a molecular weight of 298.66 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-methoxycyclobutyl)oxy-1-fluoro-2-(trifluoromethyl)benzene is sourced from PubChem (CID 102747757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).