1-[3-(bromomethyl)-4-(trifluoromethyl)phenyl]-2,4,5-trichlorobenzene

C14H7BrCl3F3 — CID 134625583

IUPAC1-[3-(bromomethyl)-4-(trifluoromethyl)phenyl]-2,4,5-trichlorobenzene
SMILESFC(F)(F)c1ccc(-c2cc(Cl)c(Cl)cc2Cl)cc1CBr
InChIInChI=1S/C14H7BrCl3F3/c15-6-8-3-7(1-2-10(8)14(19,20)21)9-4-12(17)13(18)5-11(9)16/h1-5H,6H2
InChIKeyFOGQJRPPYBAKGE-UHFFFAOYSA-N
MW418.47 g/mol
LogP7.23
Rot. Bonds2

About 1-[3-(bromomethyl)-4-(trifluoromethyl)phenyl]-2,4,5-trichlorobenzene

1-[3-(bromomethyl)-4-(trifluoromethyl)phenyl]-2,4,5-trichlorobenzene (PubChem CID 134625583) has the molecular formula C14H7BrCl3F3 and a molecular weight of 418.47 g/mol. Its IUPAC name is 1-[3-(bromomethyl)-4-(trifluoromethyl)phenyl]-2,4,5-trichlorobenzene.

Molecular Properties

Compound Name1-[3-(bromomethyl)-4-(trifluoromethyl)phenyl]-2,4,5-trichlorobenzene
PubChem CID134625583
Molecular FormulaC14H7BrCl3F3
Molecular Weight418.47 g/mol
Exact Mass415.87
IUPAC Name1-[3-(bromomethyl)-4-(trifluoromethyl)phenyl]-2,4,5-trichlorobenzene
SMILESFC(F)(F)c1ccc(-c2cc(Cl)c(Cl)cc2Cl)cc1CBr
InChIInChI=1S/C14H7BrCl3F3/c15-6-8-3-7(1-2-10(8)14(19,20)21)9-4-12(17)13(18)5-11(9)16/h1-5H,6H2
InChIKeyFOGQJRPPYBAKGE-UHFFFAOYSA-N
XLogP7.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.47
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1,2,4-trichloro-5-[3-fluoro-4-(trifluoromethyl)phenyl]benzene
CID 134626732
1-(bromomethyl)-4,5-dichloro-2-(trifluoromethyl)benzene
CID 171015138
1-[3-(bromomethyl)-4-(trifluoromethyl)phenyl]-2,3-difluorobenzene
CID 134625578
1,2,4-trichloro-5-[4-(difluoromethyl)-3-(trifluoromethyl)phenyl]benzene
CID 134628127
2,6-bis(2,4,5-trichlorophenyl)-3-(trifluoromethyl)pyridine
CID 134618234
2-(bromomethyl)-1-chloro-4-(2,5-dichlorophenyl)benzene
CID 134625631
1-[5-(bromomethyl)-2-(trifluoromethyl)phenyl]-2,4-dichlorobenzene
CID 134629422
4-(bromomethyl)-2-chloro-1-(trifluoromethyl)benzene
CID 23512765
2-(bromomethyl)-4-chloro-1-[4-(trifluoromethyl)phenyl]benzene
CID 134619443
1,4-dichloro-2-[3-chloro-4-(trifluoromethyl)phenyl]benzene
CID 134625918
1,2-dichloro-4-[4-chloro-2-(trifluoromethyl)phenyl]benzene
CID 134627973
1-[2-(bromomethyl)-5-fluorophenyl]-2,4,5-trichlorobenzene
CID 134619464

Frequently Asked Questions

What is the IUPAC name of 1-[3-(bromomethyl)-4-(trifluoromethyl)phenyl]-2,4,5-trichlorobenzene?
The IUPAC name of 1-[3-(bromomethyl)-4-(trifluoromethyl)phenyl]-2,4,5-trichlorobenzene (CID 134625583) is 1-[3-(bromomethyl)-4-(trifluoromethyl)phenyl]-2,4,5-trichlorobenzene.
What is the SMILES notation for 1-[3-(bromomethyl)-4-(trifluoromethyl)phenyl]-2,4,5-trichlorobenzene?
The canonical SMILES for 1-[3-(bromomethyl)-4-(trifluoromethyl)phenyl]-2,4,5-trichlorobenzene is FC(F)(F)c1ccc(-c2cc(Cl)c(Cl)cc2Cl)cc1CBr.
What is the InChIKey of 1-[3-(bromomethyl)-4-(trifluoromethyl)phenyl]-2,4,5-trichlorobenzene?
The InChIKey is FOGQJRPPYBAKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrCl3F3/c15-6-8-3-7(1-2-10(8)14(19,20)21)9-4-12(17)13(18)5-11(9)16/h1-5H,6H2.
What are the key properties of 1-[3-(bromomethyl)-4-(trifluoromethyl)phenyl]-2,4,5-trichlorobenzene?
1-[3-(bromomethyl)-4-(trifluoromethyl)phenyl]-2,4,5-trichlorobenzene has a molecular weight of 418.47 g/mol, XLogP of 7.23, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(bromomethyl)-4-(trifluoromethyl)phenyl]-2,4,5-trichlorobenzene is sourced from PubChem (CID 134625583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).