2-(3-chloro-2,2-dimethylcyclobutyl)oxy-1-fluoro-4-methylbenzene

C13H16ClFO — CID 66344341

IUPAC2-(3-chloro-2,2-dimethylcyclobutyl)oxy-1-fluoro-4-methylbenzene
SMILESCc1ccc(F)c(OC2CC(Cl)C2(C)C)c1
InChIInChI=1S/C13H16ClFO/c1-8-4-5-9(15)10(6-8)16-12-7-11(14)13(12,2)3/h4-6,11-12H,7H2,1-3H3
InChIKeyQCRGYCHGBOPXHQ-UHFFFAOYSA-N
MW242.72 g/mol
LogP3.92
Rot. Bonds2

About 2-(3-chloro-2,2-dimethylcyclobutyl)oxy-1-fluoro-4-methylbenzene

2-(3-chloro-2,2-dimethylcyclobutyl)oxy-1-fluoro-4-methylbenzene (PubChem CID 66344341) has the molecular formula C13H16ClFO and a molecular weight of 242.72 g/mol. Its IUPAC name is 2-(3-chloro-2,2-dimethylcyclobutyl)oxy-1-fluoro-4-methylbenzene.

Molecular Properties

Compound Name2-(3-chloro-2,2-dimethylcyclobutyl)oxy-1-fluoro-4-methylbenzene
PubChem CID66344341
Molecular FormulaC13H16ClFO
Molecular Weight242.72 g/mol
Exact Mass242.09
IUPAC Name2-(3-chloro-2,2-dimethylcyclobutyl)oxy-1-fluoro-4-methylbenzene
SMILESCc1ccc(F)c(OC2CC(Cl)C2(C)C)c1
InChIInChI=1S/C13H16ClFO/c1-8-4-5-9(15)10(6-8)16-12-7-11(14)13(12,2)3/h4-6,11-12H,7H2,1-3H3
InChIKeyQCRGYCHGBOPXHQ-UHFFFAOYSA-N
XLogP3.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.72
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(3-chloro-2,2-dimethylcyclobutyl)oxy-1-fluoro-4-methylbenzene 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 2-(3-chloro-2,2-dimethylcyclobutyl)oxy-1-fluoro-4-methylbenzene?
The IUPAC name of 2-(3-chloro-2,2-dimethylcyclobutyl)oxy-1-fluoro-4-methylbenzene (CID 66344341) is 2-(3-chloro-2,2-dimethylcyclobutyl)oxy-1-fluoro-4-methylbenzene.
What is the SMILES notation for 2-(3-chloro-2,2-dimethylcyclobutyl)oxy-1-fluoro-4-methylbenzene?
The canonical SMILES for 2-(3-chloro-2,2-dimethylcyclobutyl)oxy-1-fluoro-4-methylbenzene is Cc1ccc(F)c(OC2CC(Cl)C2(C)C)c1.
What is the InChIKey of 2-(3-chloro-2,2-dimethylcyclobutyl)oxy-1-fluoro-4-methylbenzene?
The InChIKey is QCRGYCHGBOPXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFO/c1-8-4-5-9(15)10(6-8)16-12-7-11(14)13(12,2)3/h4-6,11-12H,7H2,1-3H3.
What are the key properties of 2-(3-chloro-2,2-dimethylcyclobutyl)oxy-1-fluoro-4-methylbenzene?
2-(3-chloro-2,2-dimethylcyclobutyl)oxy-1-fluoro-4-methylbenzene has a molecular weight of 242.72 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2,2-dimethylcyclobutyl)oxy-1-fluoro-4-methylbenzene is sourced from PubChem (CID 66344341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).