2-[bromo-(3-chloro-4-methylphenyl)methyl]-1,3,5-trifluorobenzene

C14H9BrClF3 — CID 63438556

IUPAC2-[bromo-(3-chloro-4-methylphenyl)methyl]-1,3,5-trifluorobenzene
SMILESCc1ccc(C(Br)c2c(F)cc(F)cc2F)cc1Cl
InChIInChI=1S/C14H9BrClF3/c1-7-2-3-8(4-10(7)16)14(15)13-11(18)5-9(17)6-12(13)19/h2-6,14H,1H3
InChIKeyQLEMUGBFYQRMEP-UHFFFAOYSA-N
MW349.58 g/mol
LogP5.55
Rot. Bonds2

About 2-[bromo-(3-chloro-4-methylphenyl)methyl]-1,3,5-trifluorobenzene

2-[bromo-(3-chloro-4-methylphenyl)methyl]-1,3,5-trifluorobenzene (PubChem CID 63438556) has the molecular formula C14H9BrClF3 and a molecular weight of 349.58 g/mol. Its IUPAC name is 2-[bromo-(3-chloro-4-methylphenyl)methyl]-1,3,5-trifluorobenzene.

Molecular Properties

Compound Name2-[bromo-(3-chloro-4-methylphenyl)methyl]-1,3,5-trifluorobenzene
PubChem CID63438556
Molecular FormulaC14H9BrClF3
Molecular Weight349.58 g/mol
Exact Mass347.95
IUPAC Name2-[bromo-(3-chloro-4-methylphenyl)methyl]-1,3,5-trifluorobenzene
SMILESCc1ccc(C(Br)c2c(F)cc(F)cc2F)cc1Cl
InChIInChI=1S/C14H9BrClF3/c1-7-2-3-8(4-10(7)16)14(15)13-11(18)5-9(17)6-12(13)19/h2-6,14H,1H3
InChIKeyQLEMUGBFYQRMEP-UHFFFAOYSA-N
XLogP5.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.58
LogP ≤ 55.55
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-[bromo-(3-chloro-4-methylphenyl)methyl]-1-fluoro-2-methylbenzene
CID 79747074
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-(3-chloro-4-methylphenyl)methyl]-2-fluoro-4,5-dimethoxybenzene
CID 63447907
3-[bromo-(4-chloro-3-fluorophenyl)methyl]-1,2,4,5-tetramethylbenzene
CID 107991664
2-[bromo-(4-iodophenyl)methyl]-1,3,5-trifluorobenzene
CID 63438762
2-[bromo-(3-bromo-4-methylphenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106879999
2-[bromo-(4-fluoro-3-methylphenyl)methyl]-1-chloro-3-fluorobenzene
CID 79747491
2-[bromo-(4-propan-2-ylphenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106880016
3-[bromo-(2,4,6-trifluorophenyl)methyl]-1,2,4,5-tetramethylbenzene
CID 65100639
2-[chloro-(4-fluoro-3-methylphenyl)methyl]-1,3,5-trifluorobenzene
CID 55200409

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(3-chloro-4-methylphenyl)methyl]-1,3,5-trifluorobenzene?
The IUPAC name of 2-[bromo-(3-chloro-4-methylphenyl)methyl]-1,3,5-trifluorobenzene (CID 63438556) is 2-[bromo-(3-chloro-4-methylphenyl)methyl]-1,3,5-trifluorobenzene.
What is the SMILES notation for 2-[bromo-(3-chloro-4-methylphenyl)methyl]-1,3,5-trifluorobenzene?
The canonical SMILES for 2-[bromo-(3-chloro-4-methylphenyl)methyl]-1,3,5-trifluorobenzene is Cc1ccc(C(Br)c2c(F)cc(F)cc2F)cc1Cl.
What is the InChIKey of 2-[bromo-(3-chloro-4-methylphenyl)methyl]-1,3,5-trifluorobenzene?
The InChIKey is QLEMUGBFYQRMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClF3/c1-7-2-3-8(4-10(7)16)14(15)13-11(18)5-9(17)6-12(13)19/h2-6,14H,1H3.
What are the key properties of 2-[bromo-(3-chloro-4-methylphenyl)methyl]-1,3,5-trifluorobenzene?
2-[bromo-(3-chloro-4-methylphenyl)methyl]-1,3,5-trifluorobenzene has a molecular weight of 349.58 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(3-chloro-4-methylphenyl)methyl]-1,3,5-trifluorobenzene is sourced from PubChem (CID 63438556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).