4-(bromomethyl)-1-[(2-methylphenyl)methoxy]-2-(trifluoromethyl)benzene

C16H14BrF3O — CID 63535396

IUPAC4-(bromomethyl)-1-[(2-methylphenyl)methoxy]-2-(trifluoromethyl)benzene
SMILESCc1ccccc1COc1ccc(CBr)cc1C(F)(F)F
InChIInChI=1S/C16H14BrF3O/c1-11-4-2-3-5-13(11)10-21-15-7-6-12(9-17)8-14(15)16(18,19)20/h2-8H,9-10H2,1H3
InChIKeyMGLHBECYHVETAA-UHFFFAOYSA-N
MW359.19 g/mol
LogP5.49
Rot. Bonds4

About 4-(bromomethyl)-1-[(2-methylphenyl)methoxy]-2-(trifluoromethyl)benzene

4-(bromomethyl)-1-[(2-methylphenyl)methoxy]-2-(trifluoromethyl)benzene (PubChem CID 63535396) has the molecular formula C16H14BrF3O and a molecular weight of 359.19 g/mol. Its IUPAC name is 4-(bromomethyl)-1-[(2-methylphenyl)methoxy]-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-(bromomethyl)-1-[(2-methylphenyl)methoxy]-2-(trifluoromethyl)benzene
PubChem CID63535396
Molecular FormulaC16H14BrF3O
Molecular Weight359.19 g/mol
Exact Mass358.02
IUPAC Name4-(bromomethyl)-1-[(2-methylphenyl)methoxy]-2-(trifluoromethyl)benzene
SMILESCc1ccccc1COc1ccc(CBr)cc1C(F)(F)F
InChIInChI=1S/C16H14BrF3O/c1-11-4-2-3-5-13(11)10-21-15-7-6-12(9-17)8-14(15)16(18,19)20/h2-8H,9-10H2,1H3
InChIKeyMGLHBECYHVETAA-UHFFFAOYSA-N
XLogP5.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.19
LogP ≤ 55.49
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-(bromomethyl)-1-[(2-fluorophenyl)methoxy]-2-(trifluoromethyl)benzene
CID 63534904
4-(bromomethyl)-1-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)benzene
CID 55204720
3-[[4-(bromomethyl)-2-(trifluoromethyl)phenoxy]methyl]pyridine
CID 63320237
4-(bromomethyl)-1-(3-methoxypropoxy)-2-(trifluoromethyl)benzene
CID 63320546
4-(bromomethyl)-N-methyl-N-(2-methylphenyl)-2-(trifluoromethyl)aniline
CID 107082578
4-(bromomethyl)-1-(2-fluorophenoxy)-2-(trifluoromethyl)benzene
CID 107086881
1-[4-(bromomethyl)-2-(trifluoromethyl)phenoxy]-3,5-dimethylbenzene
CID 107087012
4-(chloromethyl)-2-fluoro-1-[(2-methylphenyl)methoxy]benzene
CID 107691185
2-bromo-4-(bromomethyl)-1-[(2,5-dimethylphenyl)methoxy]benzene
CID 63534722
1-fluoro-2-[(2-methylphenyl)methoxy]benzene
CID 60627765
methyl N-[2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]carbamate
CID 129038342
4-(bromomethyl)-1-[(2-bromophenyl)methoxy]-2-ethoxybenzene
CID 43324658

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-[(2-methylphenyl)methoxy]-2-(trifluoromethyl)benzene?
The IUPAC name of 4-(bromomethyl)-1-[(2-methylphenyl)methoxy]-2-(trifluoromethyl)benzene (CID 63535396) is 4-(bromomethyl)-1-[(2-methylphenyl)methoxy]-2-(trifluoromethyl)benzene.
What is the SMILES notation for 4-(bromomethyl)-1-[(2-methylphenyl)methoxy]-2-(trifluoromethyl)benzene?
The canonical SMILES for 4-(bromomethyl)-1-[(2-methylphenyl)methoxy]-2-(trifluoromethyl)benzene is Cc1ccccc1COc1ccc(CBr)cc1C(F)(F)F.
What is the InChIKey of 4-(bromomethyl)-1-[(2-methylphenyl)methoxy]-2-(trifluoromethyl)benzene?
The InChIKey is MGLHBECYHVETAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF3O/c1-11-4-2-3-5-13(11)10-21-15-7-6-12(9-17)8-14(15)16(18,19)20/h2-8H,9-10H2,1H3.
What are the key properties of 4-(bromomethyl)-1-[(2-methylphenyl)methoxy]-2-(trifluoromethyl)benzene?
4-(bromomethyl)-1-[(2-methylphenyl)methoxy]-2-(trifluoromethyl)benzene has a molecular weight of 359.19 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-[(2-methylphenyl)methoxy]-2-(trifluoromethyl)benzene is sourced from PubChem (CID 63535396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).