1-(3-chloro-2-ethoxycyclobutyl)oxy-4-(trifluoromethyl)benzene

C13H14ClF3O2 — CID 113439942

IUPAC1-(3-chloro-2-ethoxycyclobutyl)oxy-4-(trifluoromethyl)benzene
SMILESCCOC1C(Cl)CC1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14ClF3O2/c1-2-18-12-10(14)7-11(12)19-9-5-3-8(4-6-9)13(15,16)17/h3-6,10-12H,2,7H2,1H3
InChIKeyHOGJJJIXYQBGIQ-UHFFFAOYSA-N
MW294.70 g/mol
LogP3.87
Rot. Bonds4

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

1-(3-chloro-2-ethoxycyclobutyl)oxy-4-(trifluoromethyl)benzene (PubChem CID 113439942) has the molecular formula C13H14ClF3O2 and a molecular weight of 294.70 g/mol. Its IUPAC name is 1-(3-chloro-2-ethoxycyclobutyl)oxy-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(3-chloro-2-ethoxycyclobutyl)oxy-4-(trifluoromethyl)benzene
PubChem CID113439942
Molecular FormulaC13H14ClF3O2
Molecular Weight294.70 g/mol
Exact Mass294.06
IUPAC Name1-(3-chloro-2-ethoxycyclobutyl)oxy-4-(trifluoromethyl)benzene
SMILESCCOC1C(Cl)CC1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14ClF3O2/c1-2-18-12-10(14)7-11(12)19-9-5-3-8(4-6-9)13(15,16)17/h3-6,10-12H,2,7H2,1H3
InChIKeyHOGJJJIXYQBGIQ-UHFFFAOYSA-N
XLogP3.87
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3-chloro-2-ethoxycyclobutyl)oxy-4-(trifluoromethyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-ethoxycyclobutyl)oxy-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(3-chloro-2-ethoxycyclobutyl)oxy-4-(trifluoromethyl)benzene (CID 113439942) is 1-(3-chloro-2-ethoxycyclobutyl)oxy-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(3-chloro-2-ethoxycyclobutyl)oxy-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(3-chloro-2-ethoxycyclobutyl)oxy-4-(trifluoromethyl)benzene is CCOC1C(Cl)CC1Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(3-chloro-2-ethoxycyclobutyl)oxy-4-(trifluoromethyl)benzene?
The InChIKey is HOGJJJIXYQBGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3O2/c1-2-18-12-10(14)7-11(12)19-9-5-3-8(4-6-9)13(15,16)17/h3-6,10-12H,2,7H2,1H3.
What are the key properties of 1-(3-chloro-2-ethoxycyclobutyl)oxy-4-(trifluoromethyl)benzene?
1-(3-chloro-2-ethoxycyclobutyl)oxy-4-(trifluoromethyl)benzene has a molecular weight of 294.70 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-ethoxycyclobutyl)oxy-4-(trifluoromethyl)benzene is sourced from PubChem (CID 113439942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).