1-[2-(bromomethyl)-6-(trifluoromethyl)phenyl]-2,3,5-trichlorobenzene

C14H7BrCl3F3 — CID 134617183

IUPAC1-[2-(bromomethyl)-6-(trifluoromethyl)phenyl]-2,3,5-trichlorobenzene
SMILESFC(F)(F)c1cccc(CBr)c1-c1cc(Cl)cc(Cl)c1Cl
InChIInChI=1S/C14H7BrCl3F3/c15-6-7-2-1-3-10(14(19,20)21)12(7)9-4-8(16)5-11(17)13(9)18/h1-5H,6H2
InChIKeyCOUWLARUPIGQMI-UHFFFAOYSA-N
MW418.47 g/mol
LogP7.23
Rot. Bonds2

About 1-[2-(bromomethyl)-6-(trifluoromethyl)phenyl]-2,3,5-trichlorobenzene

1-[2-(bromomethyl)-6-(trifluoromethyl)phenyl]-2,3,5-trichlorobenzene (PubChem CID 134617183) has the molecular formula C14H7BrCl3F3 and a molecular weight of 418.47 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-6-(trifluoromethyl)phenyl]-2,3,5-trichlorobenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-6-(trifluoromethyl)phenyl]-2,3,5-trichlorobenzene
PubChem CID134617183
Molecular FormulaC14H7BrCl3F3
Molecular Weight418.47 g/mol
Exact Mass415.87
IUPAC Name1-[2-(bromomethyl)-6-(trifluoromethyl)phenyl]-2,3,5-trichlorobenzene
SMILESFC(F)(F)c1cccc(CBr)c1-c1cc(Cl)cc(Cl)c1Cl
InChIInChI=1S/C14H7BrCl3F3/c15-6-7-2-1-3-10(14(19,20)21)12(7)9-4-8(16)5-11(17)13(9)18/h1-5H,6H2
InChIKeyCOUWLARUPIGQMI-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-(bromomethyl)-4-(trifluoromethyl)phenyl]-2,3,5-trichlorobenzene
CID 134617182
2,4-dichloro-1-[2-chloro-3-(trifluoromethyl)phenyl]benzene
CID 119002255
1,2-dichloro-3-[5-chloro-2-(trifluoromethyl)phenyl]benzene
CID 134629579
1,2,3-trichloro-5-[2-chloro-6-(trifluoromethyl)phenyl]benzene
CID 134622946
[3-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]phenyl]methanamine
CID 134631566
2-[3-chloro-2-(2,3,5-trichlorophenyl)phenyl]acetic acid
CID 134630533
1-(bromomethyl)-4,5-dichloro-2-(trifluoromethyl)benzene
CID 171015138
[2-chloro-3-[2-(trifluoromethyl)phenyl]phenyl]methanol
CID 119001005
2-(2,3,5-trichlorophenyl)-3,6-bis(trifluoromethyl)pyridine
CID 134637270
1,3-bis(bromomethyl)-2-chlorobenzene
CID 612956
1,2-dichloro-3-[2-nitro-6-(trifluoromethyl)phenyl]benzene
CID 118995063
[2-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]methanamine
CID 46313291

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-6-(trifluoromethyl)phenyl]-2,3,5-trichlorobenzene?
The IUPAC name of 1-[2-(bromomethyl)-6-(trifluoromethyl)phenyl]-2,3,5-trichlorobenzene (CID 134617183) is 1-[2-(bromomethyl)-6-(trifluoromethyl)phenyl]-2,3,5-trichlorobenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-6-(trifluoromethyl)phenyl]-2,3,5-trichlorobenzene?
The canonical SMILES for 1-[2-(bromomethyl)-6-(trifluoromethyl)phenyl]-2,3,5-trichlorobenzene is FC(F)(F)c1cccc(CBr)c1-c1cc(Cl)cc(Cl)c1Cl.
What is the InChIKey of 1-[2-(bromomethyl)-6-(trifluoromethyl)phenyl]-2,3,5-trichlorobenzene?
The InChIKey is COUWLARUPIGQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrCl3F3/c15-6-7-2-1-3-10(14(19,20)21)12(7)9-4-8(16)5-11(17)13(9)18/h1-5H,6H2.
What are the key properties of 1-[2-(bromomethyl)-6-(trifluoromethyl)phenyl]-2,3,5-trichlorobenzene?
1-[2-(bromomethyl)-6-(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)-6-(trifluoromethyl)phenyl]-2,3,5-trichlorobenzene is sourced from PubChem (CID 134617183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).