2-[bromo-[3-(trifluoromethyl)phenyl]methyl]-1-methoxy-4-methylbenzene

C16H14BrF3O — CID 63443637

IUPAC2-[bromo-[3-(trifluoromethyl)phenyl]methyl]-1-methoxy-4-methylbenzene
SMILESCOc1ccc(C)cc1C(Br)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H14BrF3O/c1-10-6-7-14(21-2)13(8-10)15(17)11-4-3-5-12(9-11)16(18,19)20/h3-9,15H,1-2H3
InChIKeyYJYXOJQLSNQUQQ-UHFFFAOYSA-N
MW359.19 g/mol
LogP5.51
Rot. Bonds3

About 2-[bromo-[3-(trifluoromethyl)phenyl]methyl]-1-methoxy-4-methylbenzene

2-[bromo-[3-(trifluoromethyl)phenyl]methyl]-1-methoxy-4-methylbenzene (PubChem CID 63443637) has the molecular formula C16H14BrF3O and a molecular weight of 359.19 g/mol. Its IUPAC name is 2-[bromo-[3-(trifluoromethyl)phenyl]methyl]-1-methoxy-4-methylbenzene.

Molecular Properties

Compound Name2-[bromo-[3-(trifluoromethyl)phenyl]methyl]-1-methoxy-4-methylbenzene
PubChem CID63443637
Molecular FormulaC16H14BrF3O
Molecular Weight359.19 g/mol
Exact Mass358.02
IUPAC Name2-[bromo-[3-(trifluoromethyl)phenyl]methyl]-1-methoxy-4-methylbenzene
SMILESCOc1ccc(C)cc1C(Br)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H14BrF3O/c1-10-6-7-14(21-2)13(8-10)15(17)11-4-3-5-12(9-11)16(18,19)20/h3-9,15H,1-2H3
InChIKeyYJYXOJQLSNQUQQ-UHFFFAOYSA-N
XLogP5.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.19
LogP ≤ 55.51
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

4-[bromo-[3-(trifluoromethyl)phenyl]methyl]-2-fluoro-1-methoxybenzene
CID 63442755
4-[bromo-[3-(trifluoromethyl)phenyl]methyl]-1,2-dimethylbenzene
CID 63435678
5-[bromo-(2-methoxy-5-methylphenyl)methyl]-1,2,3-trifluorobenzene
CID 63443341
1-bromo-4-[bromo-(2-methoxy-5-methylphenyl)methyl]-2-fluorobenzene
CID 63443676
2-[bromo-(2-fluorophenyl)methyl]-1-methoxy-4-methylbenzene
CID 63443769
(2-bromo-5-methylphenyl)-[3-(trifluoromethyl)phenyl]methanamine
CID 115850757
1-[(R)-bromo(phenyl)methyl]-3-(trifluoromethyl)benzene
CID 124554901
1-[1-bromo-2-(2-methoxyphenyl)ethyl]-3-(trifluoromethyl)benzene
CID 63542796
(2-fluoro-5-methylphenyl)-[3-(trifluoromethyl)phenyl]methanol
CID 62791138
(4-methylphenyl)-[3-(trifluoromethyl)phenyl]methanol
CID 60799413
2-[bromo-(4-methylsulfonylphenyl)methyl]-1-methoxy-4-methylbenzene
CID 61095803
2-(1-bromo-2,2-difluoroethyl)-1-methoxy-4-methylbenzene
CID 103514543

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-[3-(trifluoromethyl)phenyl]methyl]-1-methoxy-4-methylbenzene?
The IUPAC name of 2-[bromo-[3-(trifluoromethyl)phenyl]methyl]-1-methoxy-4-methylbenzene (CID 63443637) is 2-[bromo-[3-(trifluoromethyl)phenyl]methyl]-1-methoxy-4-methylbenzene.
What is the SMILES notation for 2-[bromo-[3-(trifluoromethyl)phenyl]methyl]-1-methoxy-4-methylbenzene?
The canonical SMILES for 2-[bromo-[3-(trifluoromethyl)phenyl]methyl]-1-methoxy-4-methylbenzene is COc1ccc(C)cc1C(Br)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[bromo-[3-(trifluoromethyl)phenyl]methyl]-1-methoxy-4-methylbenzene?
The InChIKey is YJYXOJQLSNQUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF3O/c1-10-6-7-14(21-2)13(8-10)15(17)11-4-3-5-12(9-11)16(18,19)20/h3-9,15H,1-2H3.
What are the key properties of 2-[bromo-[3-(trifluoromethyl)phenyl]methyl]-1-methoxy-4-methylbenzene?
2-[bromo-[3-(trifluoromethyl)phenyl]methyl]-1-methoxy-4-methylbenzene has a molecular weight of 359.19 g/mol, XLogP of 5.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-[3-(trifluoromethyl)phenyl]methyl]-1-methoxy-4-methylbenzene is sourced from PubChem (CID 63443637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).