2-bromo-1-(3,3-dimethylbutoxymethyl)-4-fluorobenzene

C13H18BrFO — CID 66225152

IUPAC2-bromo-1-(3,3-dimethylbutoxymethyl)-4-fluorobenzene
SMILESCC(C)(C)CCOCc1ccc(F)cc1Br
InChIInChI=1S/C13H18BrFO/c1-13(2,3)6-7-16-9-10-4-5-11(15)8-12(10)14/h4-5,8H,6-7,9H2,1-3H3
InChIKeyPDFWJNBTHRPDMD-UHFFFAOYSA-N
MW289.19 g/mol
LogP4.54
Rot. Bonds4

About 2-bromo-1-(3,3-dimethylbutoxymethyl)-4-fluorobenzene

2-bromo-1-(3,3-dimethylbutoxymethyl)-4-fluorobenzene (PubChem CID 66225152) has the molecular formula C13H18BrFO and a molecular weight of 289.19 g/mol. Its IUPAC name is 2-bromo-1-(3,3-dimethylbutoxymethyl)-4-fluorobenzene.

Molecular Properties

Compound Name2-bromo-1-(3,3-dimethylbutoxymethyl)-4-fluorobenzene
PubChem CID66225152
Molecular FormulaC13H18BrFO
Molecular Weight289.19 g/mol
Exact Mass288.05
IUPAC Name2-bromo-1-(3,3-dimethylbutoxymethyl)-4-fluorobenzene
SMILESCC(C)(C)CCOCc1ccc(F)cc1Br
InChIInChI=1S/C13H18BrFO/c1-13(2,3)6-7-16-9-10-4-5-11(15)8-12(10)14/h4-5,8H,6-7,9H2,1-3H3
InChIKeyPDFWJNBTHRPDMD-UHFFFAOYSA-N
XLogP4.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.19
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-bromo-1-(3,3-dimethylbutoxymethyl)-4-fluorobenzene with MolForge

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

Launch Full Analysis

Related Compounds

2-bromo-4-fluoro-1-(4,4,4-trifluorobutoxymethyl)benzene
CID 82787646
2-bromo-4-fluoro-1-[2-(2-methoxyethoxy)ethoxymethyl]benzene
CID 104564389
1-[(2-bromo-4-fluorophenyl)methoxy]-2-methylbutan-2-amine
CID 64574241
3-[2-(3,3-dimethylbutoxymethyl)-5-fluorophenyl]prop-2-yn-1-amine
CID 66226956
2-bromo-4-fluoro-1-(1,1,1-trifluoropropan-2-yloxymethyl)benzene
CID 66276998
2-bromo-4-fluoro-1-[(4-methylcyclohexyl)oxymethyl]benzene
CID 63457702
1-[(2-bromo-4-fluorophenyl)methoxy]-3,5-dimethylbenzene
CID 55192230
1-(2-bromo-4-fluorophenyl)-2-(4-bromophenyl)propan-2-amine
CID 63408189
2-bromo-1-[(2,6-difluorophenoxy)methyl]-4-fluorobenzene
CID 113220141
1-(2-bromo-4-fluorophenyl)-3,3-dimethylbutan-2-ol
CID 62605952
2-bromo-1-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-4-fluorobenzene
CID 28981493
1-bromo-4-(3,3-dimethylbutoxymethyl)benzene
CID 66225376

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3,3-dimethylbutoxymethyl)-4-fluorobenzene?
The IUPAC name of 2-bromo-1-(3,3-dimethylbutoxymethyl)-4-fluorobenzene (CID 66225152) is 2-bromo-1-(3,3-dimethylbutoxymethyl)-4-fluorobenzene.
What is the SMILES notation for 2-bromo-1-(3,3-dimethylbutoxymethyl)-4-fluorobenzene?
The canonical SMILES for 2-bromo-1-(3,3-dimethylbutoxymethyl)-4-fluorobenzene is CC(C)(C)CCOCc1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-1-(3,3-dimethylbutoxymethyl)-4-fluorobenzene?
The InChIKey is PDFWJNBTHRPDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFO/c1-13(2,3)6-7-16-9-10-4-5-11(15)8-12(10)14/h4-5,8H,6-7,9H2,1-3H3.
What are the key properties of 2-bromo-1-(3,3-dimethylbutoxymethyl)-4-fluorobenzene?
2-bromo-1-(3,3-dimethylbutoxymethyl)-4-fluorobenzene has a molecular weight of 289.19 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3,3-dimethylbutoxymethyl)-4-fluorobenzene is sourced from PubChem (CID 66225152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).