1-bromo-4-[1-chloro-2-(2,3-difluorophenyl)ethyl]-2-methylbenzene

C15H12BrClF2 — CID 113396998

IUPAC1-bromo-4-[1-chloro-2-(2,3-difluorophenyl)ethyl]-2-methylbenzene
SMILESCc1cc(C(Cl)Cc2cccc(F)c2F)ccc1Br
InChIInChI=1S/C15H12BrClF2/c1-9-7-10(5-6-12(9)16)13(17)8-11-3-2-4-14(18)15(11)19/h2-7,13H,8H2,1H3
InChIKeyOZFUSVXHWKRADF-UHFFFAOYSA-N
MW345.61 g/mol
LogP5.56
Rot. Bonds3

About 1-bromo-4-[1-chloro-2-(2,3-difluorophenyl)ethyl]-2-methylbenzene

1-bromo-4-[1-chloro-2-(2,3-difluorophenyl)ethyl]-2-methylbenzene (PubChem CID 113396998) has the molecular formula C15H12BrClF2 and a molecular weight of 345.61 g/mol. Its IUPAC name is 1-bromo-4-[1-chloro-2-(2,3-difluorophenyl)ethyl]-2-methylbenzene.

Molecular Properties

Compound Name1-bromo-4-[1-chloro-2-(2,3-difluorophenyl)ethyl]-2-methylbenzene
PubChem CID113396998
Molecular FormulaC15H12BrClF2
Molecular Weight345.61 g/mol
Exact Mass343.98
IUPAC Name1-bromo-4-[1-chloro-2-(2,3-difluorophenyl)ethyl]-2-methylbenzene
SMILESCc1cc(C(Cl)Cc2cccc(F)c2F)ccc1Br
InChIInChI=1S/C15H12BrClF2/c1-9-7-10(5-6-12(9)16)13(17)8-11-3-2-4-14(18)15(11)19/h2-7,13H,8H2,1H3
InChIKeyOZFUSVXHWKRADF-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

1-bromo-4-[1-chloro-2-(2-fluorophenyl)ethyl]-2-methylbenzene
CID 113396989
4-[1-chloro-2-(2-fluorophenyl)ethyl]-1-fluoro-2-methylbenzene
CID 63542318
1-[2-chloro-2-(3,4-diethylphenyl)ethyl]-2,3-difluorobenzene
CID 115482884
2,3-dibromo-5-[1-chloro-2-(2,3-difluorophenyl)ethyl]thiophene
CID 80534257
1-(4-bromo-3-methylphenyl)-2-(2-chloro-3-fluorophenyl)ethanol
CID 112653147
1-(4-bromo-3-methylphenyl)-2-(2-chloro-3-fluorophenyl)ethanamine
CID 105032643
2-bromo-4-[1-chloro-2-(2,6-difluorophenyl)ethyl]-1-methylbenzene
CID 81487710
4-[1-chloro-2-(2-methoxyphenyl)ethyl]-1-fluoro-2-methylbenzene
CID 63543003
2-bromo-6-[1-chloro-2-(2-fluorophenyl)ethyl]naphthalene
CID 115354476
1-(3-bromo-4-fluorophenyl)-2-(2,3-difluorophenyl)ethanol
CID 65148052
1-[1-chloro-2-(2-fluorophenyl)ethyl]-3-fluoro-5-methylbenzene
CID 113396019
1-(2-bromo-3-methylphenyl)-2-(2,3-difluorophenyl)ethanol
CID 107983842

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[1-chloro-2-(2,3-difluorophenyl)ethyl]-2-methylbenzene?
The IUPAC name of 1-bromo-4-[1-chloro-2-(2,3-difluorophenyl)ethyl]-2-methylbenzene (CID 113396998) is 1-bromo-4-[1-chloro-2-(2,3-difluorophenyl)ethyl]-2-methylbenzene.
What is the SMILES notation for 1-bromo-4-[1-chloro-2-(2,3-difluorophenyl)ethyl]-2-methylbenzene?
The canonical SMILES for 1-bromo-4-[1-chloro-2-(2,3-difluorophenyl)ethyl]-2-methylbenzene is Cc1cc(C(Cl)Cc2cccc(F)c2F)ccc1Br.
What is the InChIKey of 1-bromo-4-[1-chloro-2-(2,3-difluorophenyl)ethyl]-2-methylbenzene?
The InChIKey is OZFUSVXHWKRADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClF2/c1-9-7-10(5-6-12(9)16)13(17)8-11-3-2-4-14(18)15(11)19/h2-7,13H,8H2,1H3.
What are the key properties of 1-bromo-4-[1-chloro-2-(2,3-difluorophenyl)ethyl]-2-methylbenzene?
1-bromo-4-[1-chloro-2-(2,3-difluorophenyl)ethyl]-2-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 1-bromo-4-[1-chloro-2-(2,3-difluorophenyl)ethyl]-2-methylbenzene is sourced from PubChem (CID 113396998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).