1-[bromo-(4-fluoro-3-methylphenyl)methyl]-4-chloro-2-methylbenzene

C15H13BrClF — CID 114028122

IUPAC1-[bromo-(4-fluoro-3-methylphenyl)methyl]-4-chloro-2-methylbenzene
SMILESCc1cc(C(Br)c2ccc(Cl)cc2C)ccc1F
InChIInChI=1S/C15H13BrClF/c1-9-8-12(17)4-5-13(9)15(16)11-3-6-14(18)10(2)7-11/h3-8,15H,1-2H3
InChIKeyBSDLABSIGJPYRB-UHFFFAOYSA-N
MW327.62 g/mol
LogP5.58
Rot. Bonds2

About 1-[bromo-(4-fluoro-3-methylphenyl)methyl]-4-chloro-2-methylbenzene

1-[bromo-(4-fluoro-3-methylphenyl)methyl]-4-chloro-2-methylbenzene (PubChem CID 114028122) has the molecular formula C15H13BrClF and a molecular weight of 327.62 g/mol. Its IUPAC name is 1-[bromo-(4-fluoro-3-methylphenyl)methyl]-4-chloro-2-methylbenzene.

Molecular Properties

Compound Name1-[bromo-(4-fluoro-3-methylphenyl)methyl]-4-chloro-2-methylbenzene
PubChem CID114028122
Molecular FormulaC15H13BrClF
Molecular Weight327.62 g/mol
Exact Mass325.99
IUPAC Name1-[bromo-(4-fluoro-3-methylphenyl)methyl]-4-chloro-2-methylbenzene
SMILESCc1cc(C(Br)c2ccc(Cl)cc2C)ccc1F
InChIInChI=1S/C15H13BrClF/c1-9-8-12(17)4-5-13(9)15(16)11-3-6-14(18)10(2)7-11/h3-8,15H,1-2H3
InChIKeyBSDLABSIGJPYRB-UHFFFAOYSA-N
XLogP5.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.62
LogP ≤ 55.58
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-fluoro-3-methylphenyl)methyl]-2,4-dimethylbenzene
CID 55199902
4-bromo-1-[bromo-(4-fluoro-3-methylphenyl)methyl]-2-methylbenzene
CID 79747238
1-[bromo-(4-chloro-2-methylphenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene
CID 114028124
1-[bromo-(4-fluoro-3-methylphenyl)methyl]-2-chloro-4-methoxybenzene
CID 63442538
4-[bromo-(3-chloro-4-methylphenyl)methyl]-1-fluoro-2-methylbenzene
CID 79747074
1-[bromo-(4-methylphenyl)methyl]-4-chloro-2-fluorobenzene
CID 63437001
1-[bromo-(3,4-difluorophenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene
CID 81050900
2-bromo-4-chloro-1-[chloro-(4-fluoro-3-methylphenyl)methyl]benzene
CID 107992000
2-bromo-4-[bromo-(4-fluoro-3-methylphenyl)methyl]-1-chlorobenzene
CID 114024957
1-[bromo-(3-fluoro-4-methylphenyl)methyl]-2,4-dimethylbenzene
CID 55197419
1-[bromo-(3-chloro-4-methylphenyl)methyl]-2,4-dichlorobenzene
CID 63444213
1-[bromo-(2,5-dichlorophenyl)methyl]-4-fluoro-2-methylbenzene
CID 113400098

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(4-fluoro-3-methylphenyl)methyl]-4-chloro-2-methylbenzene?
The IUPAC name of 1-[bromo-(4-fluoro-3-methylphenyl)methyl]-4-chloro-2-methylbenzene (CID 114028122) is 1-[bromo-(4-fluoro-3-methylphenyl)methyl]-4-chloro-2-methylbenzene.
What is the SMILES notation for 1-[bromo-(4-fluoro-3-methylphenyl)methyl]-4-chloro-2-methylbenzene?
The canonical SMILES for 1-[bromo-(4-fluoro-3-methylphenyl)methyl]-4-chloro-2-methylbenzene is Cc1cc(C(Br)c2ccc(Cl)cc2C)ccc1F.
What is the InChIKey of 1-[bromo-(4-fluoro-3-methylphenyl)methyl]-4-chloro-2-methylbenzene?
The InChIKey is BSDLABSIGJPYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClF/c1-9-8-12(17)4-5-13(9)15(16)11-3-6-14(18)10(2)7-11/h3-8,15H,1-2H3.
What are the key properties of 1-[bromo-(4-fluoro-3-methylphenyl)methyl]-4-chloro-2-methylbenzene?
1-[bromo-(4-fluoro-3-methylphenyl)methyl]-4-chloro-2-methylbenzene has a molecular weight of 327.62 g/mol, XLogP of 5.58, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(4-fluoro-3-methylphenyl)methyl]-4-chloro-2-methylbenzene is sourced from PubChem (CID 114028122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).