1-(bromomethyl)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene

C16H14BrF3O — CID 115956849

IUPAC1-(bromomethyl)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene
SMILESCc1cccc(CBr)c1OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H14BrF3O/c1-11-3-2-4-13(9-17)15(11)21-10-12-5-7-14(8-6-12)16(18,19)20/h2-8H,9-10H2,1H3
InChIKeyMCTWMFYIWHPRIV-UHFFFAOYSA-N
MW359.19 g/mol
LogP5.49
Rot. Bonds4

About 1-(bromomethyl)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene

1-(bromomethyl)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene (PubChem CID 115956849) has the molecular formula C16H14BrF3O and a molecular weight of 359.19 g/mol. Its IUPAC name is 1-(bromomethyl)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene.

Molecular Properties

Compound Name1-(bromomethyl)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene
PubChem CID115956849
Molecular FormulaC16H14BrF3O
Molecular Weight359.19 g/mol
Exact Mass358.02
IUPAC Name1-(bromomethyl)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene
SMILESCc1cccc(CBr)c1OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H14BrF3O/c1-11-3-2-4-13(9-17)15(11)21-10-12-5-7-14(8-6-12)16(18,19)20/h2-8H,9-10H2,1H3
InChIKeyMCTWMFYIWHPRIV-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-[[2-(bromomethyl)-6-methylphenoxy]methyl]phenol
CID 112614206
1-(bromomethyl)-2-[(3,4-dimethoxyphenyl)methoxy]-3-methylbenzene
CID 115956901
[2-[(4-tert-butylphenyl)methoxy]-3-methylphenyl]methanamine
CID 115951807
1-(bromomethyl)-2-[(2,3-difluorophenyl)methoxy]-3-methylbenzene
CID 112614225
1-(bromomethyl)-4-(trifluoromethyl)benzene;2-methylphenol;1-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene
CID 157147743
1-(bromomethyl)-3-methyl-2-(4,4,4-trifluorobutoxy)benzene
CID 112614188
1-(bromomethyl)-2-[(2,6-dichlorophenyl)methoxy]-3-methylbenzene
CID 112614167
5-[[2-(bromomethyl)-6-methylphenoxy]methyl]-2-methoxybenzonitrile
CID 115956914
1-(bromomethyl)-2-[(4-chloro-2-fluorophenyl)methoxy]-3-methylbenzene
CID 114850389
1-(bromomethyl)-5-methylnaphthalene
CID 15657418
1-(bromomethyl)-2-ethoxy-3-(trifluoromethyl)benzene
CID 131617255
4-[[2-(bromomethyl)-6-fluorophenoxy]methyl]pyridine
CID 112613976

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene?
The IUPAC name of 1-(bromomethyl)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene (CID 115956849) is 1-(bromomethyl)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene.
What is the SMILES notation for 1-(bromomethyl)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene?
The canonical SMILES for 1-(bromomethyl)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene is Cc1cccc(CBr)c1OCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(bromomethyl)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene?
The InChIKey is MCTWMFYIWHPRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF3O/c1-11-3-2-4-13(9-17)15(11)21-10-12-5-7-14(8-6-12)16(18,19)20/h2-8H,9-10H2,1H3.
What are the key properties of 1-(bromomethyl)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene?
1-(bromomethyl)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]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 1-(bromomethyl)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene is sourced from PubChem (CID 115956849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).