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

C16H14BrF3 — CID 63435678

IUPAC4-[bromo-[3-(trifluoromethyl)phenyl]methyl]-1,2-dimethylbenzene
SMILESCc1ccc(C(Br)c2cccc(C(F)(F)F)c2)cc1C
InChIInChI=1S/C16H14BrF3/c1-10-6-7-13(8-11(10)2)15(17)12-4-3-5-14(9-12)16(18,19)20/h3-9,15H,1-2H3
InChIKeyRQKJUOJDYUMFMA-UHFFFAOYSA-N
MW343.19 g/mol
LogP5.81
Rot. Bonds2

About 4-[bromo-[3-(trifluoromethyl)phenyl]methyl]-1,2-dimethylbenzene

4-[bromo-[3-(trifluoromethyl)phenyl]methyl]-1,2-dimethylbenzene (PubChem CID 63435678) has the molecular formula C16H14BrF3 and a molecular weight of 343.19 g/mol. Its IUPAC name is 4-[bromo-[3-(trifluoromethyl)phenyl]methyl]-1,2-dimethylbenzene.

Molecular Properties

Compound Name4-[bromo-[3-(trifluoromethyl)phenyl]methyl]-1,2-dimethylbenzene
PubChem CID63435678
Molecular FormulaC16H14BrF3
Molecular Weight343.19 g/mol
Exact Mass342.02
IUPAC Name4-[bromo-[3-(trifluoromethyl)phenyl]methyl]-1,2-dimethylbenzene
SMILESCc1ccc(C(Br)c2cccc(C(F)(F)F)c2)cc1C
InChIInChI=1S/C16H14BrF3/c1-10-6-7-13(8-11(10)2)15(17)12-4-3-5-14(9-12)16(18,19)20/h3-9,15H,1-2H3
InChIKeyRQKJUOJDYUMFMA-UHFFFAOYSA-N
XLogP5.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.19
LogP ≤ 55.81
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-[(R)-bromo(phenyl)methyl]-3-(trifluoromethyl)benzene
CID 124554901
4-[bromo-[3-(trifluoromethyl)phenyl]methyl]-2-fluoro-1-methoxybenzene
CID 63442755
(3-bromo-4-methylphenyl)-[3-(trifluoromethyl)phenyl]methanol
CID 115792429
2-[bromo-[3-(trifluoromethyl)phenyl]methyl]-1-methoxy-4-methylbenzene
CID 63443637
(4-fluoro-3,5-dimethylphenyl)-[3-(trifluoromethyl)phenyl]methanamine
CID 65299620
4-[bromo-[4-(trifluoromethoxy)phenyl]methyl]-1,2-dimethylbenzene
CID 116629143
(4-methylphenyl)-[3-(trifluoromethyl)phenyl]methanol
CID 60799413
(1S)-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 7023585
[(3-chloro-4-methylphenyl)-[3-(trifluoromethyl)phenyl]methyl]hydrazine
CID 105301346
1-chloro-2-[chloro-[3-(trifluoromethyl)phenyl]methyl]-4,5-dimethylbenzene
CID 115484622
4-[bromo-(3-methylsulfonylphenyl)methyl]-1,2-dimethylbenzene
CID 61085086
(2R)-N,N'-dimethyl-1,2-bis[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 59154430

Frequently Asked Questions

What is the IUPAC name of 4-[bromo-[3-(trifluoromethyl)phenyl]methyl]-1,2-dimethylbenzene?
The IUPAC name of 4-[bromo-[3-(trifluoromethyl)phenyl]methyl]-1,2-dimethylbenzene (CID 63435678) is 4-[bromo-[3-(trifluoromethyl)phenyl]methyl]-1,2-dimethylbenzene.
What is the SMILES notation for 4-[bromo-[3-(trifluoromethyl)phenyl]methyl]-1,2-dimethylbenzene?
The canonical SMILES for 4-[bromo-[3-(trifluoromethyl)phenyl]methyl]-1,2-dimethylbenzene is Cc1ccc(C(Br)c2cccc(C(F)(F)F)c2)cc1C.
What is the InChIKey of 4-[bromo-[3-(trifluoromethyl)phenyl]methyl]-1,2-dimethylbenzene?
The InChIKey is RQKJUOJDYUMFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF3/c1-10-6-7-13(8-11(10)2)15(17)12-4-3-5-14(9-12)16(18,19)20/h3-9,15H,1-2H3.
What are the key properties of 4-[bromo-[3-(trifluoromethyl)phenyl]methyl]-1,2-dimethylbenzene?
4-[bromo-[3-(trifluoromethyl)phenyl]methyl]-1,2-dimethylbenzene has a molecular weight of 343.19 g/mol, XLogP of 5.81, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bromo-[3-(trifluoromethyl)phenyl]methyl]-1,2-dimethylbenzene is sourced from PubChem (CID 63435678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).