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

C13H16ClFO — CID 107662299

IUPAC1-(3-chloro-2,2-dimethylcyclobutyl)oxy-2-fluoro-3-methylbenzene
SMILESCc1cccc(OC2CC(Cl)C2(C)C)c1F
InChIInChI=1S/C13H16ClFO/c1-8-5-4-6-9(12(8)15)16-11-7-10(14)13(11,2)3/h4-6,10-11H,7H2,1-3H3
InChIKeySNSGYGZWLGLVRG-UHFFFAOYSA-N
MW242.72 g/mol
LogP3.92
Rot. Bonds2

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

1-(3-chloro-2,2-dimethylcyclobutyl)oxy-2-fluoro-3-methylbenzene (PubChem CID 107662299) has the molecular formula C13H16ClFO and a molecular weight of 242.72 g/mol. Its IUPAC name is 1-(3-chloro-2,2-dimethylcyclobutyl)oxy-2-fluoro-3-methylbenzene.

Molecular Properties

Compound Name1-(3-chloro-2,2-dimethylcyclobutyl)oxy-2-fluoro-3-methylbenzene
PubChem CID107662299
Molecular FormulaC13H16ClFO
Molecular Weight242.72 g/mol
Exact Mass242.09
IUPAC Name1-(3-chloro-2,2-dimethylcyclobutyl)oxy-2-fluoro-3-methylbenzene
SMILESCc1cccc(OC2CC(Cl)C2(C)C)c1F
InChIInChI=1S/C13H16ClFO/c1-8-5-4-6-9(12(8)15)16-11-7-10(14)13(11,2)3/h4-6,10-11H,7H2,1-3H3
InChIKeySNSGYGZWLGLVRG-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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2,2-dimethylcyclobutyl)oxy-2-fluoro-3-methylbenzene?
The IUPAC name of 1-(3-chloro-2,2-dimethylcyclobutyl)oxy-2-fluoro-3-methylbenzene (CID 107662299) is 1-(3-chloro-2,2-dimethylcyclobutyl)oxy-2-fluoro-3-methylbenzene.
What is the SMILES notation for 1-(3-chloro-2,2-dimethylcyclobutyl)oxy-2-fluoro-3-methylbenzene?
The canonical SMILES for 1-(3-chloro-2,2-dimethylcyclobutyl)oxy-2-fluoro-3-methylbenzene is Cc1cccc(OC2CC(Cl)C2(C)C)c1F.
What is the InChIKey of 1-(3-chloro-2,2-dimethylcyclobutyl)oxy-2-fluoro-3-methylbenzene?
The InChIKey is SNSGYGZWLGLVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFO/c1-8-5-4-6-9(12(8)15)16-11-7-10(14)13(11,2)3/h4-6,10-11H,7H2,1-3H3.
What are the key properties of 1-(3-chloro-2,2-dimethylcyclobutyl)oxy-2-fluoro-3-methylbenzene?
1-(3-chloro-2,2-dimethylcyclobutyl)oxy-2-fluoro-3-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 1-(3-chloro-2,2-dimethylcyclobutyl)oxy-2-fluoro-3-methylbenzene is sourced from PubChem (CID 107662299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).