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

C16H13BrF4 — CID 65296857

IUPAC5-[bromo-[2-(trifluoromethyl)phenyl]methyl]-2-fluoro-1,3-dimethylbenzene
SMILESCc1cc(C(Br)c2ccccc2C(F)(F)F)cc(C)c1F
InChIInChI=1S/C16H13BrF4/c1-9-7-11(8-10(2)15(9)18)14(17)12-5-3-4-6-13(12)16(19,20)21/h3-8,14H,1-2H3
InChIKeyFWNJUVGPPOEFIP-UHFFFAOYSA-N
MW361.18 g/mol
LogP5.95
Rot. Bonds2

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

5-[bromo-[2-(trifluoromethyl)phenyl]methyl]-2-fluoro-1,3-dimethylbenzene (PubChem CID 65296857) has the molecular formula C16H13BrF4 and a molecular weight of 361.18 g/mol. Its IUPAC name is 5-[bromo-[2-(trifluoromethyl)phenyl]methyl]-2-fluoro-1,3-dimethylbenzene.

Molecular Properties

Compound Name5-[bromo-[2-(trifluoromethyl)phenyl]methyl]-2-fluoro-1,3-dimethylbenzene
PubChem CID65296857
Molecular FormulaC16H13BrF4
Molecular Weight361.18 g/mol
Exact Mass360.01
IUPAC Name5-[bromo-[2-(trifluoromethyl)phenyl]methyl]-2-fluoro-1,3-dimethylbenzene
SMILESCc1cc(C(Br)c2ccccc2C(F)(F)F)cc(C)c1F
InChIInChI=1S/C16H13BrF4/c1-9-7-11(8-10(2)15(9)18)14(17)12-5-3-4-6-13(12)16(19,20)21/h3-8,14H,1-2H3
InChIKeyFWNJUVGPPOEFIP-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

2-[bromo-[2-(trifluoromethyl)phenyl]methyl]-5-fluoro-1,3-dimethylbenzene
CID 106880012
5-[bromo-(2,3-difluorophenyl)methyl]-2-fluoro-1,3-dimethylbenzene
CID 65297158
(4-bromo-3,5-dimethylphenyl)-[2-(trifluoromethyl)phenyl]methanol
CID 114330011
5-[bromo-(2,4-dibromophenyl)methyl]-2-fluoro-1,3-dimethylbenzene
CID 107958952
1-(1-bromoethyl)-2-(trifluoromethyl)benzene
CID 2775621
(4-fluoro-3-methylphenyl)-[2-(trifluoromethyl)phenyl]methanol
CID 62801811
(4-bromo-2-methylphenyl)-[2-(trifluoromethyl)phenyl]methanamine
CID 115853844
3-bromo-2-[bromo-[2-(trifluoromethyl)phenyl]methyl]-5-methylthiophene
CID 65278876
(3-bromo-4-methylphenyl)-[2-(trifluoromethyl)phenyl]methanamine
CID 115853868
1-(5-bromo-2-methylphenyl)-N-methyl-1-[2-(trifluoromethyl)phenyl]methanamine
CID 115853969
5-[bromo-(2,5-dimethoxyphenyl)methyl]-2-fluoro-1,3-dimethylbenzene
CID 65296664
(2,4-dimethylphenyl)-[2-(trifluoromethyl)phenyl]methanol
CID 61101273

Frequently Asked Questions

What is the IUPAC name of 5-[bromo-[2-(trifluoromethyl)phenyl]methyl]-2-fluoro-1,3-dimethylbenzene?
The IUPAC name of 5-[bromo-[2-(trifluoromethyl)phenyl]methyl]-2-fluoro-1,3-dimethylbenzene (CID 65296857) is 5-[bromo-[2-(trifluoromethyl)phenyl]methyl]-2-fluoro-1,3-dimethylbenzene.
What is the SMILES notation for 5-[bromo-[2-(trifluoromethyl)phenyl]methyl]-2-fluoro-1,3-dimethylbenzene?
The canonical SMILES for 5-[bromo-[2-(trifluoromethyl)phenyl]methyl]-2-fluoro-1,3-dimethylbenzene is Cc1cc(C(Br)c2ccccc2C(F)(F)F)cc(C)c1F.
What is the InChIKey of 5-[bromo-[2-(trifluoromethyl)phenyl]methyl]-2-fluoro-1,3-dimethylbenzene?
The InChIKey is FWNJUVGPPOEFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF4/c1-9-7-11(8-10(2)15(9)18)14(17)12-5-3-4-6-13(12)16(19,20)21/h3-8,14H,1-2H3.
What are the key properties of 5-[bromo-[2-(trifluoromethyl)phenyl]methyl]-2-fluoro-1,3-dimethylbenzene?
5-[bromo-[2-(trifluoromethyl)phenyl]methyl]-2-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 5-[bromo-[2-(trifluoromethyl)phenyl]methyl]-2-fluoro-1,3-dimethylbenzene is sourced from PubChem (CID 65296857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).