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

C16H14BrF3O — CID 116629143

IUPAC4-[bromo-[4-(trifluoromethoxy)phenyl]methyl]-1,2-dimethylbenzene
SMILESCc1ccc(C(Br)c2ccc(OC(F)(F)F)cc2)cc1C
InChIInChI=1S/C16H14BrF3O/c1-10-3-4-13(9-11(10)2)15(17)12-5-7-14(8-6-12)21-16(18,19)20/h3-9,15H,1-2H3
InChIKeySDMCALHPVQQBKR-UHFFFAOYSA-N
MW359.19 g/mol
LogP5.69
Rot. Bonds3

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

4-[bromo-[4-(trifluoromethoxy)phenyl]methyl]-1,2-dimethylbenzene (PubChem CID 116629143) has the molecular formula C16H14BrF3O and a molecular weight of 359.19 g/mol. Its IUPAC name is 4-[bromo-[4-(trifluoromethoxy)phenyl]methyl]-1,2-dimethylbenzene.

Molecular Properties

Compound Name4-[bromo-[4-(trifluoromethoxy)phenyl]methyl]-1,2-dimethylbenzene
PubChem CID116629143
Molecular FormulaC16H14BrF3O
Molecular Weight359.19 g/mol
Exact Mass358.02
IUPAC Name4-[bromo-[4-(trifluoromethoxy)phenyl]methyl]-1,2-dimethylbenzene
SMILESCc1ccc(C(Br)c2ccc(OC(F)(F)F)cc2)cc1C
InChIInChI=1S/C16H14BrF3O/c1-10-3-4-13(9-11(10)2)15(17)12-5-7-14(8-6-12)21-16(18,19)20/h3-9,15H,1-2H3
InChIKeySDMCALHPVQQBKR-UHFFFAOYSA-N
XLogP5.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.19
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[bromo-[4-(trifluoromethoxy)phenyl]methyl]-1,2-difluorobenzene
CID 116629157
1-(1-bromopropyl)-4-(trifluoromethoxy)benzene
CID 53466431
1-(3-bromobutan-2-yl)-4-(trifluoromethoxy)benzene
CID 66470056
4-[bromo-[3-(trifluoromethyl)phenyl]methyl]-1,2-dimethylbenzene
CID 63435678
2-bromo-1-methyl-4-(trifluoromethoxy)benzene
CID 54333957
4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2,6-dimethylphenol;hydrochloride
CID 171248077
(3,4-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methanone
CID 116628415
(1R)-1-[4-(trifluoromethoxy)phenyl]ethanethiol
CID 28974994
4-[bromo-(4-ethoxyphenyl)methyl]-2-fluoro-1-methylbenzene
CID 63437544
(1S)-1-[4-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
CID 86346348
2-iodo-1-methyl-4-(trifluoromethoxy)benzene
CID 146710880
4-[bromo-(4-propan-2-yloxyphenyl)methyl]-1-fluoro-2-methylbenzene
CID 63441611

Frequently Asked Questions

What is the IUPAC name of 4-[bromo-[4-(trifluoromethoxy)phenyl]methyl]-1,2-dimethylbenzene?
The IUPAC name of 4-[bromo-[4-(trifluoromethoxy)phenyl]methyl]-1,2-dimethylbenzene (CID 116629143) is 4-[bromo-[4-(trifluoromethoxy)phenyl]methyl]-1,2-dimethylbenzene.
What is the SMILES notation for 4-[bromo-[4-(trifluoromethoxy)phenyl]methyl]-1,2-dimethylbenzene?
The canonical SMILES for 4-[bromo-[4-(trifluoromethoxy)phenyl]methyl]-1,2-dimethylbenzene is Cc1ccc(C(Br)c2ccc(OC(F)(F)F)cc2)cc1C.
What is the InChIKey of 4-[bromo-[4-(trifluoromethoxy)phenyl]methyl]-1,2-dimethylbenzene?
The InChIKey is SDMCALHPVQQBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF3O/c1-10-3-4-13(9-11(10)2)15(17)12-5-7-14(8-6-12)21-16(18,19)20/h3-9,15H,1-2H3.
What are the key properties of 4-[bromo-[4-(trifluoromethoxy)phenyl]methyl]-1,2-dimethylbenzene?
4-[bromo-[4-(trifluoromethoxy)phenyl]methyl]-1,2-dimethylbenzene has a molecular weight of 359.19 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bromo-[4-(trifluoromethoxy)phenyl]methyl]-1,2-dimethylbenzene is sourced from PubChem (CID 116629143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).