1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-(trifluoromethyl)benzene

C14H18BrF3O — CID 65016574

IUPAC1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-(trifluoromethyl)benzene
SMILESCC(C)(C)C(CBr)COc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H18BrF3O/c1-13(2,3)11(8-15)9-19-12-6-4-10(5-7-12)14(16,17)18/h4-7,11H,8-9H2,1-3H3
InChIKeyJSIJFXVJMUXZAT-UHFFFAOYSA-N
MW339.20 g/mol
LogP5.14
Rot. Bonds4

About 1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-(trifluoromethyl)benzene

1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-(trifluoromethyl)benzene (PubChem CID 65016574) has the molecular formula C14H18BrF3O and a molecular weight of 339.20 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-(trifluoromethyl)benzene
PubChem CID65016574
Molecular FormulaC14H18BrF3O
Molecular Weight339.20 g/mol
Exact Mass338.05
IUPAC Name1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-(trifluoromethyl)benzene
SMILESCC(C)(C)C(CBr)COc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H18BrF3O/c1-13(2,3)11(8-15)9-19-12-6-4-10(5-7-12)14(16,17)18/h4-7,11H,8-9H2,1-3H3
InChIKeyJSIJFXVJMUXZAT-UHFFFAOYSA-N
XLogP5.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.20
LogP ≤ 55.14
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

1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-butylbenzene
CID 115492516
1-bromo-4-[2-(bromomethyl)-3,3-dimethylbutoxy]-2-fluorobenzene
CID 65203647
1-[2-(bromomethyl)-3,3-dimethylbutoxy]-3,5-dimethylbenzene
CID 65014860
4,4-dimethyl-1-[4-(trifluoromethyl)phenoxy]pentan-2-ol
CID 117241739
3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]butanoic acid
CID 117242534
3-[2-(bromomethyl)-3,3-dimethylbutoxy]-1,2,4,5-tetrafluorobenzene
CID 103289405
3-[2-(bromomethyl)-3,3-dimethylbutoxy]benzonitrile
CID 65016149
1-butoxy-4-(trifluoromethyl)benzene;ethane
CID 144593328
1-(tert-butylamino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 115475984
1-(5-methylfuran-2-yl)-2-[4-(trifluoromethyl)phenoxy]ethanol
CID 117240158
1-[4-(trifluoromethyl)phenoxy]pentan-2-ol
CID 117241736
1-(3,3,3-trifluoro-2,2-dimethylpropoxy)-4-(trifluoromethyl)benzene
CID 89280701

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-(trifluoromethyl)benzene?
The IUPAC name of 1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-(trifluoromethyl)benzene (CID 65016574) is 1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-(trifluoromethyl)benzene is CC(C)(C)C(CBr)COc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-(trifluoromethyl)benzene?
The InChIKey is JSIJFXVJMUXZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF3O/c1-13(2,3)11(8-15)9-19-12-6-4-10(5-7-12)14(16,17)18/h4-7,11H,8-9H2,1-3H3.
What are the key properties of 1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-(trifluoromethyl)benzene?
1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-(trifluoromethyl)benzene has a molecular weight of 339.20 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-(trifluoromethyl)benzene is sourced from PubChem (CID 65016574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).