1-[1-bromo-2-(2-methylphenyl)ethyl]-2,3,4,5,6-pentafluorobenzene

C15H10BrF5 — CID 63544372

IUPAC1-[1-bromo-2-(2-methylphenyl)ethyl]-2,3,4,5,6-pentafluorobenzene
SMILESCc1ccccc1CC(Br)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H10BrF5/c1-7-4-2-3-5-8(7)6-9(16)10-11(17)13(19)15(21)14(20)12(10)18/h2-5,9H,6H2,1H3
InChIKeyKSJRQNGAJRXDDL-UHFFFAOYSA-N
MW365.14 g/mol
LogP5.37
Rot. Bonds3

About 1-[1-bromo-2-(2-methylphenyl)ethyl]-2,3,4,5,6-pentafluorobenzene

1-[1-bromo-2-(2-methylphenyl)ethyl]-2,3,4,5,6-pentafluorobenzene (PubChem CID 63544372) has the molecular formula C15H10BrF5 and a molecular weight of 365.14 g/mol. Its IUPAC name is 1-[1-bromo-2-(2-methylphenyl)ethyl]-2,3,4,5,6-pentafluorobenzene.

Molecular Properties

Compound Name1-[1-bromo-2-(2-methylphenyl)ethyl]-2,3,4,5,6-pentafluorobenzene
PubChem CID63544372
Molecular FormulaC15H10BrF5
Molecular Weight365.14 g/mol
Exact Mass363.99
IUPAC Name1-[1-bromo-2-(2-methylphenyl)ethyl]-2,3,4,5,6-pentafluorobenzene
SMILESCc1ccccc1CC(Br)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H10BrF5/c1-7-4-2-3-5-8(7)6-9(16)10-11(17)13(19)15(21)14(20)12(10)18/h2-5,9H,6H2,1H3
InChIKeyKSJRQNGAJRXDDL-UHFFFAOYSA-N
XLogP5.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.14
LogP ≤ 55.37
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'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[1-bromo-2-(2-methylphenyl)ethyl]-1,3-difluoro-5-methoxybenzene
CID 63435375
1-[1-bromo-2-(2-methylphenyl)ethyl]-2-chloro-4-fluorobenzene
CID 63544531
2-bromo-1-[1-bromo-2-(2-methylphenyl)ethyl]-3-methylbenzene
CID 114024046
methane;1-methyl-2-(2-methylpropyl)benzene
CID 142148493
1-[1-bromo-2-(2-fluorophenyl)ethyl]-2-methylnaphthalene
CID 81430334
1-(3-bromo-2-fluoropropyl)-2-methylbenzene
CID 122239723
2-[1-bromo-2-(2-fluorophenyl)ethyl]-1,3-difluorobenzene
CID 55224470
2-[1-bromo-2-(2-methylphenyl)ethyl]-3,5-dimethylthiophene
CID 81158290
2-[(2-bromo-5-fluorophenyl)methyl]-3-(2-methylphenyl)propan-1-ol
CID 66060375
1-(3-bromo-2,6-difluorophenyl)-2-(2-methylphenyl)ethanamine
CID 106942346
2-[1-bromo-2-(2-methylphenyl)ethyl]-5-chlorothiophene
CID 63441693
2-bromo-5-[1-bromo-2-(2-methylphenyl)ethyl]-3-methylthiophene
CID 79996862

Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-2-(2-methylphenyl)ethyl]-2,3,4,5,6-pentafluorobenzene?
The IUPAC name of 1-[1-bromo-2-(2-methylphenyl)ethyl]-2,3,4,5,6-pentafluorobenzene (CID 63544372) is 1-[1-bromo-2-(2-methylphenyl)ethyl]-2,3,4,5,6-pentafluorobenzene.
What is the SMILES notation for 1-[1-bromo-2-(2-methylphenyl)ethyl]-2,3,4,5,6-pentafluorobenzene?
The canonical SMILES for 1-[1-bromo-2-(2-methylphenyl)ethyl]-2,3,4,5,6-pentafluorobenzene is Cc1ccccc1CC(Br)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-[1-bromo-2-(2-methylphenyl)ethyl]-2,3,4,5,6-pentafluorobenzene?
The InChIKey is KSJRQNGAJRXDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF5/c1-7-4-2-3-5-8(7)6-9(16)10-11(17)13(19)15(21)14(20)12(10)18/h2-5,9H,6H2,1H3.
What are the key properties of 1-[1-bromo-2-(2-methylphenyl)ethyl]-2,3,4,5,6-pentafluorobenzene?
1-[1-bromo-2-(2-methylphenyl)ethyl]-2,3,4,5,6-pentafluorobenzene has a molecular weight of 365.14 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-bromo-2-(2-methylphenyl)ethyl]-2,3,4,5,6-pentafluorobenzene is sourced from PubChem (CID 63544372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).