1-[4-(bromomethyl)-2-(trifluoromethyl)phenoxy]-3,5-dimethylbenzene

C16H14BrF3O — CID 107087012

IUPAC1-[4-(bromomethyl)-2-(trifluoromethyl)phenoxy]-3,5-dimethylbenzene
SMILESCc1cc(C)cc(Oc2ccc(CBr)cc2C(F)(F)F)c1
InChIInChI=1S/C16H14BrF3O/c1-10-5-11(2)7-13(6-10)21-15-4-3-12(9-17)8-14(15)16(18,19)20/h3-8H,9H2,1-2H3
InChIKeyVRJLRZIFTCTURN-UHFFFAOYSA-N
MW359.19 g/mol
LogP6.01
Rot. Bonds3

About 1-[4-(bromomethyl)-2-(trifluoromethyl)phenoxy]-3,5-dimethylbenzene

1-[4-(bromomethyl)-2-(trifluoromethyl)phenoxy]-3,5-dimethylbenzene (PubChem CID 107087012) has the molecular formula C16H14BrF3O and a molecular weight of 359.19 g/mol. Its IUPAC name is 1-[4-(bromomethyl)-2-(trifluoromethyl)phenoxy]-3,5-dimethylbenzene.

Molecular Properties

Compound Name1-[4-(bromomethyl)-2-(trifluoromethyl)phenoxy]-3,5-dimethylbenzene
PubChem CID107087012
Molecular FormulaC16H14BrF3O
Molecular Weight359.19 g/mol
Exact Mass358.02
IUPAC Name1-[4-(bromomethyl)-2-(trifluoromethyl)phenoxy]-3,5-dimethylbenzene
SMILESCc1cc(C)cc(Oc2ccc(CBr)cc2C(F)(F)F)c1
InChIInChI=1S/C16H14BrF3O/c1-10-5-11(2)7-13(6-10)21-15-4-3-12(9-17)8-14(15)16(18,19)20/h3-8H,9H2,1-2H3
InChIKeyVRJLRZIFTCTURN-UHFFFAOYSA-N
XLogP6.01
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 ≤ 56.01
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-[4-(bromomethyl)-2-fluorophenoxy]-3,5-dimethylbenzene
CID 107087006
4-(bromomethyl)-1-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)benzene
CID 55204720
4-(bromomethyl)-1-(2-fluorophenoxy)-2-(trifluoromethyl)benzene
CID 107086881
4-(bromomethyl)-1-(3-methoxypropoxy)-2-(trifluoromethyl)benzene
CID 63320546
1-(5-bromo-2-fluorophenoxy)-4-(bromomethyl)-2-(trifluoromethyl)benzene
CID 107089323
4-(bromomethyl)-1-[(2-methylphenyl)methoxy]-2-(trifluoromethyl)benzene
CID 63535396
4-(bromomethyl)-1-fluoro-2-(trifluoromethyl)benzene;ethane
CID 155731469
4-methyl-1-[4-methyl-2-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)benzene
CID 54396173
4-(bromomethyl)-2-fluoro-1-(3-methylphenoxy)benzene
CID 107087025
4-(bromomethyl)-1-[(2-fluorophenyl)methoxy]-2-(trifluoromethyl)benzene
CID 63534904
4-(bromomethyl)-1-iodo-2-(trifluoromethyl)benzene
CID 98041510
1-[4-(bromomethyl)-2-fluorophenoxy]-3,5-dimethoxybenzene
CID 107087773

Frequently Asked Questions

What is the IUPAC name of 1-[4-(bromomethyl)-2-(trifluoromethyl)phenoxy]-3,5-dimethylbenzene?
The IUPAC name of 1-[4-(bromomethyl)-2-(trifluoromethyl)phenoxy]-3,5-dimethylbenzene (CID 107087012) is 1-[4-(bromomethyl)-2-(trifluoromethyl)phenoxy]-3,5-dimethylbenzene.
What is the SMILES notation for 1-[4-(bromomethyl)-2-(trifluoromethyl)phenoxy]-3,5-dimethylbenzene?
The canonical SMILES for 1-[4-(bromomethyl)-2-(trifluoromethyl)phenoxy]-3,5-dimethylbenzene is Cc1cc(C)cc(Oc2ccc(CBr)cc2C(F)(F)F)c1.
What is the InChIKey of 1-[4-(bromomethyl)-2-(trifluoromethyl)phenoxy]-3,5-dimethylbenzene?
The InChIKey is VRJLRZIFTCTURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF3O/c1-10-5-11(2)7-13(6-10)21-15-4-3-12(9-17)8-14(15)16(18,19)20/h3-8H,9H2,1-2H3.
What are the key properties of 1-[4-(bromomethyl)-2-(trifluoromethyl)phenoxy]-3,5-dimethylbenzene?
1-[4-(bromomethyl)-2-(trifluoromethyl)phenoxy]-3,5-dimethylbenzene has a molecular weight of 359.19 g/mol, XLogP of 6.01, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethyl)-2-(trifluoromethyl)phenoxy]-3,5-dimethylbenzene is sourced from PubChem (CID 107087012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).