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

C14H7BrCl3F3 — CID 134617182

IUPAC1-[2-(bromomethyl)-4-(trifluoromethyl)phenyl]-2,3,5-trichlorobenzene
SMILESFC(F)(F)c1ccc(-c2cc(Cl)cc(Cl)c2Cl)c(CBr)c1
InChIInChI=1S/C14H7BrCl3F3/c15-6-7-3-8(14(19,20)21)1-2-10(7)11-4-9(16)5-12(17)13(11)18/h1-5H,6H2
InChIKeyPJPVQWOSNCTAAW-UHFFFAOYSA-N
MW418.47 g/mol
LogP7.23
Rot. Bonds2

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

1-[2-(bromomethyl)-4-(trifluoromethyl)phenyl]-2,3,5-trichlorobenzene (PubChem CID 134617182) has the molecular formula C14H7BrCl3F3 and a molecular weight of 418.47 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-4-(trifluoromethyl)phenyl]-2,3,5-trichlorobenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-4-(trifluoromethyl)phenyl]-2,3,5-trichlorobenzene
PubChem CID134617182
Molecular FormulaC14H7BrCl3F3
Molecular Weight418.47 g/mol
Exact Mass415.87
IUPAC Name1-[2-(bromomethyl)-4-(trifluoromethyl)phenyl]-2,3,5-trichlorobenzene
SMILESFC(F)(F)c1ccc(-c2cc(Cl)cc(Cl)c2Cl)c(CBr)c1
InChIInChI=1S/C14H7BrCl3F3/c15-6-7-3-8(14(19,20)21)1-2-10(7)11-4-9(16)5-12(17)13(11)18/h1-5H,6H2
InChIKeyPJPVQWOSNCTAAW-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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-4-(trifluoromethyl)phenyl]-2,3,5-trichlorobenzene?
The IUPAC name of 1-[2-(bromomethyl)-4-(trifluoromethyl)phenyl]-2,3,5-trichlorobenzene (CID 134617182) is 1-[2-(bromomethyl)-4-(trifluoromethyl)phenyl]-2,3,5-trichlorobenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-4-(trifluoromethyl)phenyl]-2,3,5-trichlorobenzene?
The canonical SMILES for 1-[2-(bromomethyl)-4-(trifluoromethyl)phenyl]-2,3,5-trichlorobenzene is FC(F)(F)c1ccc(-c2cc(Cl)cc(Cl)c2Cl)c(CBr)c1.
What is the InChIKey of 1-[2-(bromomethyl)-4-(trifluoromethyl)phenyl]-2,3,5-trichlorobenzene?
The InChIKey is PJPVQWOSNCTAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrCl3F3/c15-6-7-3-8(14(19,20)21)1-2-10(7)11-4-9(16)5-12(17)13(11)18/h1-5H,6H2.
What are the key properties of 1-[2-(bromomethyl)-4-(trifluoromethyl)phenyl]-2,3,5-trichlorobenzene?
1-[2-(bromomethyl)-4-(trifluoromethyl)phenyl]-2,3,5-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-[2-(bromomethyl)-4-(trifluoromethyl)phenyl]-2,3,5-trichlorobenzene is sourced from PubChem (CID 134617182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).