4-[1-bromo-2-(4-methylphenyl)ethyl]-1,2-difluorobenzene

C15H13BrF2 — CID 55218629

IUPAC4-[1-bromo-2-(4-methylphenyl)ethyl]-1,2-difluorobenzene
SMILESCc1ccc(CC(Br)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C15H13BrF2/c1-10-2-4-11(5-3-10)8-13(16)12-6-7-14(17)15(18)9-12/h2-7,9,13H,8H2,1H3
InChIKeyPKNWMOBISIUNGK-UHFFFAOYSA-N
MW311.17 g/mol
LogP4.95
Rot. Bonds3

About 4-[1-bromo-2-(4-methylphenyl)ethyl]-1,2-difluorobenzene

4-[1-bromo-2-(4-methylphenyl)ethyl]-1,2-difluorobenzene (PubChem CID 55218629) has the molecular formula C15H13BrF2 and a molecular weight of 311.17 g/mol. Its IUPAC name is 4-[1-bromo-2-(4-methylphenyl)ethyl]-1,2-difluorobenzene.

Molecular Properties

Compound Name4-[1-bromo-2-(4-methylphenyl)ethyl]-1,2-difluorobenzene
PubChem CID55218629
Molecular FormulaC15H13BrF2
Molecular Weight311.17 g/mol
Exact Mass310.02
IUPAC Name4-[1-bromo-2-(4-methylphenyl)ethyl]-1,2-difluorobenzene
SMILESCc1ccc(CC(Br)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C15H13BrF2/c1-10-2-4-11(5-3-10)8-13(16)12-6-7-14(17)15(18)9-12/h2-7,9,13H,8H2,1H3
InChIKeyPKNWMOBISIUNGK-UHFFFAOYSA-N
XLogP4.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.17
LogP ≤ 54.95
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

4-[1-bromo-2-(4-chlorophenyl)ethyl]-1-chloro-2-fluorobenzene
CID 107993413
4-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-2-fluoro-1-methylbenzene
CID 63530732
4-[2-bromo-2-(4-chloro-3-fluorophenyl)ethyl]-1,2-dimethylbenzene
CID 107993381
5-[1-bromo-2-(4-methylphenyl)ethyl]-1,3-dihydro-2-benzofuran
CID 55143866
4-[1-bromo-2-(4-methoxyphenyl)ethyl]-1-fluoro-2-methoxybenzene
CID 81284823
1-[2-bromo-2-(4-methoxyphenyl)ethyl]-4-methylbenzene
CID 63437164
1-bromo-3-[1-bromo-2-(4-methylphenyl)ethyl]-5-chlorobenzene
CID 107958041
3-(3,4-difluorophenyl)-2-(4-methylphenyl)propan-1-amine
CID 82929801
4-[1-bromo-2-(3,4-dichlorophenyl)ethyl]-2-fluoro-1-methylbenzene
CID 63531447
4-[2-bromo-2-(4-methylphenyl)ethyl]-1,2-dichlorobenzene
CID 63437434
2-[(3,4-difluorophenyl)methyl]-3-(4-methylphenyl)propan-1-amine
CID 82930150
2-[2-bromo-2-(3,4-difluorophenyl)ethyl]pyridine
CID 66454388

Frequently Asked Questions

What is the IUPAC name of 4-[1-bromo-2-(4-methylphenyl)ethyl]-1,2-difluorobenzene?
The IUPAC name of 4-[1-bromo-2-(4-methylphenyl)ethyl]-1,2-difluorobenzene (CID 55218629) is 4-[1-bromo-2-(4-methylphenyl)ethyl]-1,2-difluorobenzene.
What is the SMILES notation for 4-[1-bromo-2-(4-methylphenyl)ethyl]-1,2-difluorobenzene?
The canonical SMILES for 4-[1-bromo-2-(4-methylphenyl)ethyl]-1,2-difluorobenzene is Cc1ccc(CC(Br)c2ccc(F)c(F)c2)cc1.
What is the InChIKey of 4-[1-bromo-2-(4-methylphenyl)ethyl]-1,2-difluorobenzene?
The InChIKey is PKNWMOBISIUNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF2/c1-10-2-4-11(5-3-10)8-13(16)12-6-7-14(17)15(18)9-12/h2-7,9,13H,8H2,1H3.
What are the key properties of 4-[1-bromo-2-(4-methylphenyl)ethyl]-1,2-difluorobenzene?
4-[1-bromo-2-(4-methylphenyl)ethyl]-1,2-difluorobenzene has a molecular weight of 311.17 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-bromo-2-(4-methylphenyl)ethyl]-1,2-difluorobenzene is sourced from PubChem (CID 55218629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).