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

C15H13BrClF — CID 79747074

IUPAC4-[bromo-(3-chloro-4-methylphenyl)methyl]-1-fluoro-2-methylbenzene
SMILESCc1cc(C(Br)c2ccc(C)c(Cl)c2)ccc1F
InChIInChI=1S/C15H13BrClF/c1-9-3-4-12(8-13(9)17)15(16)11-5-6-14(18)10(2)7-11/h3-8,15H,1-2H3
InChIKeyXDVVDPLEDQHYFI-UHFFFAOYSA-N
MW327.62 g/mol
LogP5.58
Rot. Bonds2

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

4-[bromo-(3-chloro-4-methylphenyl)methyl]-1-fluoro-2-methylbenzene (PubChem CID 79747074) has the molecular formula C15H13BrClF and a molecular weight of 327.62 g/mol. Its IUPAC name is 4-[bromo-(3-chloro-4-methylphenyl)methyl]-1-fluoro-2-methylbenzene.

Molecular Properties

Compound Name4-[bromo-(3-chloro-4-methylphenyl)methyl]-1-fluoro-2-methylbenzene
PubChem CID79747074
Molecular FormulaC15H13BrClF
Molecular Weight327.62 g/mol
Exact Mass325.99
IUPAC Name4-[bromo-(3-chloro-4-methylphenyl)methyl]-1-fluoro-2-methylbenzene
SMILESCc1cc(C(Br)c2ccc(C)c(Cl)c2)ccc1F
InChIInChI=1S/C15H13BrClF/c1-9-3-4-12(8-13(9)17)15(16)11-5-6-14(18)10(2)7-11/h3-8,15H,1-2H3
InChIKeyXDVVDPLEDQHYFI-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

2-bromo-4-[bromo-(4-fluoro-3-methylphenyl)methyl]-1-chlorobenzene
CID 114024957
2-[bromo-(3-chloro-4-methylphenyl)methyl]-1,3,5-trifluorobenzene
CID 63438556
1-[bromo-(3-chloro-4-methylphenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477569
4-[bromo-(3,4-dichlorophenyl)methyl]-2-fluoro-1-methylbenzene
CID 55197637
1-[bromo-(3-chloro-4-methylphenyl)methyl]-2,4-dichlorobenzene
CID 63444213
1-[bromo-(4-fluoro-3-methylphenyl)methyl]-4-chloro-2-methylbenzene
CID 114028122
1-[bromo-(3,4-difluorophenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene
CID 81050900
2-[bromo-(4-fluoro-3-methylphenyl)methyl]-1-chloro-3-fluorobenzene
CID 79747491
4-[bromo-(3-chloro-4-fluorophenyl)methyl]-1-methoxy-2-methylbenzene
CID 82878606
1-[bromo-(3-chloro-4-methylphenyl)methyl]-2-fluoro-4,5-dimethoxybenzene
CID 63447907
4-[bromo-(3-bromophenyl)methyl]-1-fluoro-2-methylbenzene
CID 79746903
4-[bromo-(3-chloro-4-methylphenyl)methyl]-1,2-dimethoxybenzene
CID 63439339

Frequently Asked Questions

What is the IUPAC name of 4-[bromo-(3-chloro-4-methylphenyl)methyl]-1-fluoro-2-methylbenzene?
The IUPAC name of 4-[bromo-(3-chloro-4-methylphenyl)methyl]-1-fluoro-2-methylbenzene (CID 79747074) is 4-[bromo-(3-chloro-4-methylphenyl)methyl]-1-fluoro-2-methylbenzene.
What is the SMILES notation for 4-[bromo-(3-chloro-4-methylphenyl)methyl]-1-fluoro-2-methylbenzene?
The canonical SMILES for 4-[bromo-(3-chloro-4-methylphenyl)methyl]-1-fluoro-2-methylbenzene is Cc1cc(C(Br)c2ccc(C)c(Cl)c2)ccc1F.
What is the InChIKey of 4-[bromo-(3-chloro-4-methylphenyl)methyl]-1-fluoro-2-methylbenzene?
The InChIKey is XDVVDPLEDQHYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClF/c1-9-3-4-12(8-13(9)17)15(16)11-5-6-14(18)10(2)7-11/h3-8,15H,1-2H3.
What are the key properties of 4-[bromo-(3-chloro-4-methylphenyl)methyl]-1-fluoro-2-methylbenzene?
4-[bromo-(3-chloro-4-methylphenyl)methyl]-1-fluoro-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 4-[bromo-(3-chloro-4-methylphenyl)methyl]-1-fluoro-2-methylbenzene is sourced from PubChem (CID 79747074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).