2-(3-bromo-2,2-dimethylpropoxy)-4-fluoro-1-methylbenzene

C12H16BrFO — CID 102981408

IUPAC2-(3-bromo-2,2-dimethylpropoxy)-4-fluoro-1-methylbenzene
SMILESCc1ccc(F)cc1OCC(C)(C)CBr
InChIInChI=1S/C12H16BrFO/c1-9-4-5-10(14)6-11(9)15-8-12(2,3)7-13/h4-6H,7-8H2,1-3H3
InChIKeyUSSVYIASTAEWGE-UHFFFAOYSA-N
MW275.16 g/mol
LogP3.93
Rot. Bonds4

About 2-(3-bromo-2,2-dimethylpropoxy)-4-fluoro-1-methylbenzene

2-(3-bromo-2,2-dimethylpropoxy)-4-fluoro-1-methylbenzene (PubChem CID 102981408) has the molecular formula C12H16BrFO and a molecular weight of 275.16 g/mol. Its IUPAC name is 2-(3-bromo-2,2-dimethylpropoxy)-4-fluoro-1-methylbenzene.

Molecular Properties

Compound Name2-(3-bromo-2,2-dimethylpropoxy)-4-fluoro-1-methylbenzene
PubChem CID102981408
Molecular FormulaC12H16BrFO
Molecular Weight275.16 g/mol
Exact Mass274.04
IUPAC Name2-(3-bromo-2,2-dimethylpropoxy)-4-fluoro-1-methylbenzene
SMILESCc1ccc(F)cc1OCC(C)(C)CBr
InChIInChI=1S/C12H16BrFO/c1-9-4-5-10(14)6-11(9)15-8-12(2,3)7-13/h4-6H,7-8H2,1-3H3
InChIKeyUSSVYIASTAEWGE-UHFFFAOYSA-N
XLogP3.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.16
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromo-2,2-dimethylpropoxy)-1,3-dimethylbenzene
CID 64995499
1-(3-bromo-2,2-dimethylpropoxy)-2,3,5-trimethylbenzene
CID 64995454
1-(3-bromo-2,2-dimethylpropoxy)-2-ethoxybenzene
CID 64995079
2-bromo-1-(3-bromo-2,2-dimethylpropoxy)-4-methylbenzene
CID 64995276
1-(2,4-difluorophenyl)-2-(5-fluoro-2-methylphenoxy)ethanone
CID 102982740
2-(6-chlorohexoxy)-4-fluoro-1-methylbenzene
CID 102981403
3-(5-fluoro-2-methylphenoxy)propanethioamide
CID 102981847
2-(cyclopropylmethoxy)-4-fluoro-1-methylbenzene;propane
CID 162532018
6-(5-fluoro-2-methylphenoxy)hexane-1-thiol
CID 102988847
1-(3-bromo-2,2-dimethylpropoxy)-2-propan-2-ylbenzene
CID 64995447
1-(5-fluoro-2-methylphenoxy)-3,3-dimethyl-N-propylbutan-2-amine
CID 102981095
N,N-diethyl-2-(5-fluoro-2-methylphenoxy)acetamide
CID 102975425

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2,2-dimethylpropoxy)-4-fluoro-1-methylbenzene?
The IUPAC name of 2-(3-bromo-2,2-dimethylpropoxy)-4-fluoro-1-methylbenzene (CID 102981408) is 2-(3-bromo-2,2-dimethylpropoxy)-4-fluoro-1-methylbenzene.
What is the SMILES notation for 2-(3-bromo-2,2-dimethylpropoxy)-4-fluoro-1-methylbenzene?
The canonical SMILES for 2-(3-bromo-2,2-dimethylpropoxy)-4-fluoro-1-methylbenzene is Cc1ccc(F)cc1OCC(C)(C)CBr.
What is the InChIKey of 2-(3-bromo-2,2-dimethylpropoxy)-4-fluoro-1-methylbenzene?
The InChIKey is USSVYIASTAEWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFO/c1-9-4-5-10(14)6-11(9)15-8-12(2,3)7-13/h4-6H,7-8H2,1-3H3.
What are the key properties of 2-(3-bromo-2,2-dimethylpropoxy)-4-fluoro-1-methylbenzene?
2-(3-bromo-2,2-dimethylpropoxy)-4-fluoro-1-methylbenzene has a molecular weight of 275.16 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2,2-dimethylpropoxy)-4-fluoro-1-methylbenzene is sourced from PubChem (CID 102981408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).