2-bromo-4-[1-chloro-2-(2,6-difluorophenyl)ethyl]-1-methylbenzene

C15H12BrClF2 — CID 81487710

IUPAC2-bromo-4-[1-chloro-2-(2,6-difluorophenyl)ethyl]-1-methylbenzene
SMILESCc1ccc(C(Cl)Cc2c(F)cccc2F)cc1Br
InChIInChI=1S/C15H12BrClF2/c1-9-5-6-10(7-12(9)16)13(17)8-11-14(18)3-2-4-15(11)19/h2-7,13H,8H2,1H3
InChIKeyNHNWNRSHXYHKFG-UHFFFAOYSA-N
MW345.61 g/mol
LogP5.56
Rot. Bonds3

About 2-bromo-4-[1-chloro-2-(2,6-difluorophenyl)ethyl]-1-methylbenzene

2-bromo-4-[1-chloro-2-(2,6-difluorophenyl)ethyl]-1-methylbenzene (PubChem CID 81487710) has the molecular formula C15H12BrClF2 and a molecular weight of 345.61 g/mol. Its IUPAC name is 2-bromo-4-[1-chloro-2-(2,6-difluorophenyl)ethyl]-1-methylbenzene.

Molecular Properties

Compound Name2-bromo-4-[1-chloro-2-(2,6-difluorophenyl)ethyl]-1-methylbenzene
PubChem CID81487710
Molecular FormulaC15H12BrClF2
Molecular Weight345.61 g/mol
Exact Mass343.98
IUPAC Name2-bromo-4-[1-chloro-2-(2,6-difluorophenyl)ethyl]-1-methylbenzene
SMILESCc1ccc(C(Cl)Cc2c(F)cccc2F)cc1Br
InChIInChI=1S/C15H12BrClF2/c1-9-5-6-10(7-12(9)16)13(17)8-11-14(18)3-2-4-15(11)19/h2-7,13H,8H2,1H3
InChIKeyNHNWNRSHXYHKFG-UHFFFAOYSA-N
XLogP5.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.61
LogP ≤ 55.56
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-[2-chloro-2-(4-fluoro-3-methoxyphenyl)ethyl]-1,3-difluorobenzene
CID 81284969
1-bromo-4-[1-chloro-2-(2,3-difluorophenyl)ethyl]-2-methylbenzene
CID 113396998
1-bromo-4-[1-chloro-2-(2-fluorophenyl)ethyl]-2-methylbenzene
CID 113396989
1-chloro-2-[2-chloro-2-(3-chloro-4-methoxyphenyl)ethyl]-3-fluorobenzene
CID 63429035
2-(3-bromo-2,6-difluorophenyl)-1-(3-bromo-4-methylphenyl)-N-methylethanamine
CID 106269029
4-[1-chloro-2-(2-fluorophenyl)ethyl]-1-fluoro-2-methylbenzene
CID 63542318
1-[(3-bromo-4-methylphenyl)-chloromethyl]-2,4-difluoro-5-methylbenzene
CID 81476007
2-bromo-4-[chloro(phenyl)methyl]-1-methylbenzene
CID 81476239
1-(2,5-dibromo-4-methylphenyl)-2-(2,6-difluorophenyl)-N-methylethanamine
CID 81473009
1-(3-bromo-4-methylphenyl)-2-(4-chlorophenyl)ethanamine
CID 81472195
1-(4-bromo-3,5-dimethylphenyl)-2-(2,6-difluorophenyl)-N-methylethanamine
CID 114932751
4-[1-chloro-2-(4-methylphenyl)ethyl]-2-fluoro-1-methylbenzene
CID 63542159

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[1-chloro-2-(2,6-difluorophenyl)ethyl]-1-methylbenzene?
The IUPAC name of 2-bromo-4-[1-chloro-2-(2,6-difluorophenyl)ethyl]-1-methylbenzene (CID 81487710) is 2-bromo-4-[1-chloro-2-(2,6-difluorophenyl)ethyl]-1-methylbenzene.
What is the SMILES notation for 2-bromo-4-[1-chloro-2-(2,6-difluorophenyl)ethyl]-1-methylbenzene?
The canonical SMILES for 2-bromo-4-[1-chloro-2-(2,6-difluorophenyl)ethyl]-1-methylbenzene is Cc1ccc(C(Cl)Cc2c(F)cccc2F)cc1Br.
What is the InChIKey of 2-bromo-4-[1-chloro-2-(2,6-difluorophenyl)ethyl]-1-methylbenzene?
The InChIKey is NHNWNRSHXYHKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClF2/c1-9-5-6-10(7-12(9)16)13(17)8-11-14(18)3-2-4-15(11)19/h2-7,13H,8H2,1H3.
What are the key properties of 2-bromo-4-[1-chloro-2-(2,6-difluorophenyl)ethyl]-1-methylbenzene?
2-bromo-4-[1-chloro-2-(2,6-difluorophenyl)ethyl]-1-methylbenzene has a molecular weight of 345.61 g/mol, XLogP of 5.56, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[1-chloro-2-(2,6-difluorophenyl)ethyl]-1-methylbenzene is sourced from PubChem (CID 81487710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).