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

C30H27BrF6O2 — CID 157147743

IUPAC1-(bromomethyl)-4-(trifluoromethyl)benzene;2-methylphenol;1-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene
SMILESCc1ccccc1O.Cc1ccccc1OCc1ccc(C(F)(F)F)cc1.FC(F)(F)c1ccc(CBr)cc1
InChIInChI=1S/C15H13F3O.C8H6BrF3.C7H8O/c1-11-4-2-3-5-14(11)19-10-12-6-8-13(9-7-12)15(16,17)18;9-5-6-1-3-7(4-2-6)8(10,11)12;1-6-4-2-3-5-7(6)8/h2-9H,10H2,1H3;1-4H,5H2;2-5,8H,1H3
InChIKeyAKWZADNJISRKLK-UHFFFAOYSA-N
MW613.44 g/mol
LogP9.89
Rot. Bonds4

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

1-(bromomethyl)-4-(trifluoromethyl)benzene;2-methylphenol;1-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene (PubChem CID 157147743) has the molecular formula C30H27BrF6O2 and a molecular weight of 613.44 g/mol. Its IUPAC name is 1-(bromomethyl)-4-(trifluoromethyl)benzene;2-methylphenol;1-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene.

Molecular Properties

Compound Name1-(bromomethyl)-4-(trifluoromethyl)benzene;2-methylphenol;1-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene
PubChem CID157147743
Molecular FormulaC30H27BrF6O2
Molecular Weight613.44 g/mol
Exact Mass612.11
IUPAC Name1-(bromomethyl)-4-(trifluoromethyl)benzene;2-methylphenol;1-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene
SMILESCc1ccccc1O.Cc1ccccc1OCc1ccc(C(F)(F)F)cc1.FC(F)(F)c1ccc(CBr)cc1
InChIInChI=1S/C15H13F3O.C8H6BrF3.C7H8O/c1-11-4-2-3-5-14(11)19-10-12-6-8-13(9-7-12)15(16,17)18;9-5-6-1-3-7(4-2-6)8(10,11)12;1-6-4-2-3-5-7(6)8/h2-9H,10H2,1H3;1-4H,5H2;2-5,8H,1H3
InChIKeyAKWZADNJISRKLK-UHFFFAOYSA-N
XLogP9.89
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.44
LogP ≤ 59.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-tert-butyl-4-[(2-methylphenoxy)methyl]benzene
CID 59416571
2-[(2-methylphenoxy)methyl]-5-(trifluoromethyl)phenol
CID 117220992
1-(bromomethyl)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene
CID 115956849
1-(trifluoromethyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene
CID 174057400
ethane;1-[(4-fluorophenyl)methoxy]-2-methyl-4-(trifluoromethyl)benzene
CID 143034150
2-(2-methylphenoxy)-1-[4-(trifluoromethyl)phenyl]ethanone
CID 139247581
2-(2-methylphenoxy)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 26732852
2-[[4-(trifluoromethyl)phenyl]methoxy]benzaldehyde
CID 60681232
[3-bromo-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methanol
CID 63051638
[2-bromo-6-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methanol
CID 19261601
N'-[2-(2-methylphenoxy)acetyl]-4-(trifluoromethyl)benzohydrazide
CID 8696577
1-[4-[(2-methylphenoxy)methyl]phenyl]ethanone
CID 20716241

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-(trifluoromethyl)benzene;2-methylphenol;1-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene?
The IUPAC name of 1-(bromomethyl)-4-(trifluoromethyl)benzene;2-methylphenol;1-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene (CID 157147743) is 1-(bromomethyl)-4-(trifluoromethyl)benzene;2-methylphenol;1-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene.
What is the SMILES notation for 1-(bromomethyl)-4-(trifluoromethyl)benzene;2-methylphenol;1-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene?
The canonical SMILES for 1-(bromomethyl)-4-(trifluoromethyl)benzene;2-methylphenol;1-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene is Cc1ccccc1O.Cc1ccccc1OCc1ccc(C(F)(F)F)cc1.FC(F)(F)c1ccc(CBr)cc1.
What is the InChIKey of 1-(bromomethyl)-4-(trifluoromethyl)benzene;2-methylphenol;1-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene?
The InChIKey is AKWZADNJISRKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3O.C8H6BrF3.C7H8O/c1-11-4-2-3-5-14(11)19-10-12-6-8-13(9-7-12)15(16,17)18;9-5-6-1-3-7(4-2-6)8(10,11)12;1-6-4-2-3-5-7(6)8/h2-9H,10H2,1H3;1-4H,5H2;2-5,8H,1H3.
What are the key properties of 1-(bromomethyl)-4-(trifluoromethyl)benzene;2-methylphenol;1-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene?
1-(bromomethyl)-4-(trifluoromethyl)benzene;2-methylphenol;1-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene has a molecular weight of 613.44 g/mol, XLogP of 9.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-(trifluoromethyl)benzene;2-methylphenol;1-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene is sourced from PubChem (CID 157147743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).