3-[bromo-(2,4,6-trifluorophenyl)methyl]-1,2,4,5-tetramethylbenzene

C17H16BrF3 — CID 65100639

IUPAC3-[bromo-(2,4,6-trifluorophenyl)methyl]-1,2,4,5-tetramethylbenzene
SMILESCc1cc(C)c(C)c(C(Br)c2c(F)cc(F)cc2F)c1C
InChIInChI=1S/C17H16BrF3/c1-8-5-9(2)11(4)15(10(8)3)17(18)16-13(20)6-12(19)7-14(16)21/h5-7,17H,1-4H3
InChIKeyFGMSTIKWOGDHCX-UHFFFAOYSA-N
MW357.21 g/mol
LogP5.82
Rot. Bonds2

About 3-[bromo-(2,4,6-trifluorophenyl)methyl]-1,2,4,5-tetramethylbenzene

3-[bromo-(2,4,6-trifluorophenyl)methyl]-1,2,4,5-tetramethylbenzene (PubChem CID 65100639) has the molecular formula C17H16BrF3 and a molecular weight of 357.21 g/mol. Its IUPAC name is 3-[bromo-(2,4,6-trifluorophenyl)methyl]-1,2,4,5-tetramethylbenzene.

Molecular Properties

Compound Name3-[bromo-(2,4,6-trifluorophenyl)methyl]-1,2,4,5-tetramethylbenzene
PubChem CID65100639
Molecular FormulaC17H16BrF3
Molecular Weight357.21 g/mol
Exact Mass356.04
IUPAC Name3-[bromo-(2,4,6-trifluorophenyl)methyl]-1,2,4,5-tetramethylbenzene
SMILESCc1cc(C)c(C)c(C(Br)c2c(F)cc(F)cc2F)c1C
InChIInChI=1S/C17H16BrF3/c1-8-5-9(2)11(4)15(10(8)3)17(18)16-13(20)6-12(19)7-14(16)21/h5-7,17H,1-4H3
InChIKeyFGMSTIKWOGDHCX-UHFFFAOYSA-N
XLogP5.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.21
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-(Bromomethyl)-1,3,5-trimethylbenzene
CID 233400
1,2-Di(2,4,6-trimethylphenyl)ethane
CID 233431
2,4-Bis(trifluoromethyl)benzyl bromide
CID 518871
1,4-Bis(bromomethyl)-2,5-dimethylbenzene
CID 3015742
2,3,5,6-Tetramethylbenzyl bromide
CID 10105132
1-(Bromomethyl)-2,4,5-trimethylbenzene
CID 10420742
1-(Bromomethyl)-4-fluoronaphthalene
CID 12749148
3,4-Dimethylbenzyl bromide
CID 13199190
2-(1-Bromoethyl)naphthalene
CID 18678254
1-(Bromomethyl)-4-methylnaphthalene
CID 322239
1,3,5-Trimethyl-2-((2,4,6-trimethylphenyl)methyl)benzene
CID 69771
4'-Fluoro-2,4,6-trimethyl-1,1'-biphenyl
CID 12577269

Frequently Asked Questions

What is the IUPAC name of 3-[bromo-(2,4,6-trifluorophenyl)methyl]-1,2,4,5-tetramethylbenzene?
The IUPAC name of 3-[bromo-(2,4,6-trifluorophenyl)methyl]-1,2,4,5-tetramethylbenzene (CID 65100639) is 3-[bromo-(2,4,6-trifluorophenyl)methyl]-1,2,4,5-tetramethylbenzene.
What is the SMILES notation for 3-[bromo-(2,4,6-trifluorophenyl)methyl]-1,2,4,5-tetramethylbenzene?
The canonical SMILES for 3-[bromo-(2,4,6-trifluorophenyl)methyl]-1,2,4,5-tetramethylbenzene is Cc1cc(C)c(C)c(C(Br)c2c(F)cc(F)cc2F)c1C.
What is the InChIKey of 3-[bromo-(2,4,6-trifluorophenyl)methyl]-1,2,4,5-tetramethylbenzene?
The InChIKey is FGMSTIKWOGDHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrF3/c1-8-5-9(2)11(4)15(10(8)3)17(18)16-13(20)6-12(19)7-14(16)21/h5-7,17H,1-4H3.
What are the key properties of 3-[bromo-(2,4,6-trifluorophenyl)methyl]-1,2,4,5-tetramethylbenzene?
3-[bromo-(2,4,6-trifluorophenyl)methyl]-1,2,4,5-tetramethylbenzene has a molecular weight of 357.21 g/mol, XLogP of 5.82, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-(2,4,6-trifluorophenyl)methyl]-1,2,4,5-tetramethylbenzene is sourced from PubChem (CID 65100639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).