2-[bromo-[2-(trifluoromethyl)phenyl]methyl]-5-fluoro-1,3-dimethylbenzene

C16H13BrF4 — CID 106880012

IUPAC2-[bromo-[2-(trifluoromethyl)phenyl]methyl]-5-fluoro-1,3-dimethylbenzene
SMILESCc1cc(F)cc(C)c1C(Br)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H13BrF4/c1-9-7-11(18)8-10(2)14(9)15(17)12-5-3-4-6-13(12)16(19,20)21/h3-8,15H,1-2H3
InChIKeyDGYJHMYMSNMLRT-UHFFFAOYSA-N
MW361.18 g/mol
LogP5.95
Rot. Bonds2

About 2-[bromo-[2-(trifluoromethyl)phenyl]methyl]-5-fluoro-1,3-dimethylbenzene

2-[bromo-[2-(trifluoromethyl)phenyl]methyl]-5-fluoro-1,3-dimethylbenzene (PubChem CID 106880012) has the molecular formula C16H13BrF4 and a molecular weight of 361.18 g/mol. Its IUPAC name is 2-[bromo-[2-(trifluoromethyl)phenyl]methyl]-5-fluoro-1,3-dimethylbenzene.

Molecular Properties

Compound Name2-[bromo-[2-(trifluoromethyl)phenyl]methyl]-5-fluoro-1,3-dimethylbenzene
PubChem CID106880012
Molecular FormulaC16H13BrF4
Molecular Weight361.18 g/mol
Exact Mass360.01
IUPAC Name2-[bromo-[2-(trifluoromethyl)phenyl]methyl]-5-fluoro-1,3-dimethylbenzene
SMILESCc1cc(F)cc(C)c1C(Br)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H13BrF4/c1-9-7-11(18)8-10(2)14(9)15(17)12-5-3-4-6-13(12)16(19,20)21/h3-8,15H,1-2H3
InChIKeyDGYJHMYMSNMLRT-UHFFFAOYSA-N
XLogP5.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.18
LogP ≤ 55.95
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

5-[bromo-[2-(trifluoromethyl)phenyl]methyl]-2-fluoro-1,3-dimethylbenzene
CID 65296857
2-[bromo-(4-fluoro-2-iodophenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 114029530
2-[bromo-(2-chloro-4-fluorophenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106879876
1-(1-bromoethyl)-2-(trifluoromethyl)benzene
CID 2775621
(4-bromo-2-methylphenyl)-[2-(trifluoromethyl)phenyl]methanamine
CID 115853844
2-[bromo-(2-bromo-5-fluorophenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106879985
2-[bromo-(2,5-dibromophenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106880040
3-bromo-2-[bromo-[2-(trifluoromethyl)phenyl]methyl]-5-methylthiophene
CID 65278876
(4-bromo-3,5-dimethylphenyl)-[2-(trifluoromethyl)phenyl]methanol
CID 114330011
(4-fluoro-3-methylphenyl)-[2-(trifluoromethyl)phenyl]methanol
CID 62801811
1-chloro-2-[chloro-[2-(trifluoromethyl)phenyl]methyl]-5-fluoro-4-methylbenzene
CID 81047770
1-(5-bromo-2-methylphenyl)-N-methyl-1-[2-(trifluoromethyl)phenyl]methanamine
CID 115853969

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-[2-(trifluoromethyl)phenyl]methyl]-5-fluoro-1,3-dimethylbenzene?
The IUPAC name of 2-[bromo-[2-(trifluoromethyl)phenyl]methyl]-5-fluoro-1,3-dimethylbenzene (CID 106880012) is 2-[bromo-[2-(trifluoromethyl)phenyl]methyl]-5-fluoro-1,3-dimethylbenzene.
What is the SMILES notation for 2-[bromo-[2-(trifluoromethyl)phenyl]methyl]-5-fluoro-1,3-dimethylbenzene?
The canonical SMILES for 2-[bromo-[2-(trifluoromethyl)phenyl]methyl]-5-fluoro-1,3-dimethylbenzene is Cc1cc(F)cc(C)c1C(Br)c1ccccc1C(F)(F)F.
What is the InChIKey of 2-[bromo-[2-(trifluoromethyl)phenyl]methyl]-5-fluoro-1,3-dimethylbenzene?
The InChIKey is DGYJHMYMSNMLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF4/c1-9-7-11(18)8-10(2)14(9)15(17)12-5-3-4-6-13(12)16(19,20)21/h3-8,15H,1-2H3.
What are the key properties of 2-[bromo-[2-(trifluoromethyl)phenyl]methyl]-5-fluoro-1,3-dimethylbenzene?
2-[bromo-[2-(trifluoromethyl)phenyl]methyl]-5-fluoro-1,3-dimethylbenzene has a molecular weight of 361.18 g/mol, XLogP of 5.95, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-[2-(trifluoromethyl)phenyl]methyl]-5-fluoro-1,3-dimethylbenzene is sourced from PubChem (CID 106880012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).