1-bromo-3-[(3-chloro-2,2-dimethylcyclobutyl)oxymethyl]benzene

C13H16BrClO — CID 82825989

IUPAC1-bromo-3-[(3-chloro-2,2-dimethylcyclobutyl)oxymethyl]benzene
SMILESCC1(C)C(Cl)CC1OCc1cccc(Br)c1
InChIInChI=1S/C13H16BrClO/c1-13(2)11(15)7-12(13)16-8-9-4-3-5-10(14)6-9/h3-6,11-12H,7-8H2,1-2H3
InChIKeyWCVMAMMJDHHECF-UHFFFAOYSA-N
MW303.63 g/mol
LogP4.37
Rot. Bonds3

About 1-bromo-3-[(3-chloro-2,2-dimethylcyclobutyl)oxymethyl]benzene

1-bromo-3-[(3-chloro-2,2-dimethylcyclobutyl)oxymethyl]benzene (PubChem CID 82825989) has the molecular formula C13H16BrClO and a molecular weight of 303.63 g/mol. Its IUPAC name is 1-bromo-3-[(3-chloro-2,2-dimethylcyclobutyl)oxymethyl]benzene.

Molecular Properties

Compound Name1-bromo-3-[(3-chloro-2,2-dimethylcyclobutyl)oxymethyl]benzene
PubChem CID82825989
Molecular FormulaC13H16BrClO
Molecular Weight303.63 g/mol
Exact Mass302.01
IUPAC Name1-bromo-3-[(3-chloro-2,2-dimethylcyclobutyl)oxymethyl]benzene
SMILESCC1(C)C(Cl)CC1OCc1cccc(Br)c1
InChIInChI=1S/C13H16BrClO/c1-13(2)11(15)7-12(13)16-8-9-4-3-5-10(14)6-9/h3-6,11-12H,7-8H2,1-2H3
InChIKeyWCVMAMMJDHHECF-UHFFFAOYSA-N
XLogP4.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.63
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-bromo-3-[(3-chloro-2,2-dimethylcyclobutyl)oxymethyl]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-bromo-3-[(3-chloro-2,2-dimethylcyclobutyl)oxymethyl]benzene?
The IUPAC name of 1-bromo-3-[(3-chloro-2,2-dimethylcyclobutyl)oxymethyl]benzene (CID 82825989) is 1-bromo-3-[(3-chloro-2,2-dimethylcyclobutyl)oxymethyl]benzene.
What is the SMILES notation for 1-bromo-3-[(3-chloro-2,2-dimethylcyclobutyl)oxymethyl]benzene?
The canonical SMILES for 1-bromo-3-[(3-chloro-2,2-dimethylcyclobutyl)oxymethyl]benzene is CC1(C)C(Cl)CC1OCc1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-[(3-chloro-2,2-dimethylcyclobutyl)oxymethyl]benzene?
The InChIKey is WCVMAMMJDHHECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClO/c1-13(2)11(15)7-12(13)16-8-9-4-3-5-10(14)6-9/h3-6,11-12H,7-8H2,1-2H3.
What are the key properties of 1-bromo-3-[(3-chloro-2,2-dimethylcyclobutyl)oxymethyl]benzene?
1-bromo-3-[(3-chloro-2,2-dimethylcyclobutyl)oxymethyl]benzene has a molecular weight of 303.63 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[(3-chloro-2,2-dimethylcyclobutyl)oxymethyl]benzene is sourced from PubChem (CID 82825989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).