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

C15H12BrF3O — CID 63443341

IUPAC5-[bromo-(2-methoxy-5-methylphenyl)methyl]-1,2,3-trifluorobenzene
SMILESCOc1ccc(C)cc1C(Br)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C15H12BrF3O/c1-8-3-4-13(20-2)10(5-8)14(16)9-6-11(17)15(19)12(18)7-9/h3-7,14H,1-2H3
InChIKeyVCMTUBHUBAMRGC-UHFFFAOYSA-N
MW345.16 g/mol
LogP4.91
Rot. Bonds3

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

5-[bromo-(2-methoxy-5-methylphenyl)methyl]-1,2,3-trifluorobenzene (PubChem CID 63443341) has the molecular formula C15H12BrF3O and a molecular weight of 345.16 g/mol. Its IUPAC name is 5-[bromo-(2-methoxy-5-methylphenyl)methyl]-1,2,3-trifluorobenzene.

Molecular Properties

Compound Name5-[bromo-(2-methoxy-5-methylphenyl)methyl]-1,2,3-trifluorobenzene
PubChem CID63443341
Molecular FormulaC15H12BrF3O
Molecular Weight345.16 g/mol
Exact Mass344.00
IUPAC Name5-[bromo-(2-methoxy-5-methylphenyl)methyl]-1,2,3-trifluorobenzene
SMILESCOc1ccc(C)cc1C(Br)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C15H12BrF3O/c1-8-3-4-13(20-2)10(5-8)14(16)9-6-11(17)15(19)12(18)7-9/h3-7,14H,1-2H3
InChIKeyVCMTUBHUBAMRGC-UHFFFAOYSA-N
XLogP4.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.16
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

5-[bromo-(5-fluoro-2-methoxyphenyl)methyl]-1,2,3-trifluorobenzene
CID 63186895
1-bromo-4-[bromo-(2-methoxy-5-methylphenyl)methyl]-2-fluorobenzene
CID 63443676
2-[bromo-(2-fluorophenyl)methyl]-1-methoxy-4-methylbenzene
CID 63443769
5-[bromo-(2,5-dimethoxyphenyl)methyl]-2-fluoro-1,3-dimethylbenzene
CID 65296664
5-[bromo-(3-bromo-4-methoxyphenyl)methyl]-1,2,3-trifluorobenzene
CID 63435205
2-[bromo-(3-fluoro-4-methylphenyl)methyl]-4-fluoro-1-methoxybenzene
CID 55199736
2-[bromo-[3-(trifluoromethyl)phenyl]methyl]-1-methoxy-4-methylbenzene
CID 63443637
(3-fluoro-4-methoxyphenyl)-(2-methoxy-5-methylphenyl)methanamine
CID 62505966
2-[bromo-(4-methylsulfonylphenyl)methyl]-1-methoxy-4-methylbenzene
CID 61095803
2-(1-bromo-2,2-difluoroethyl)-1-methoxy-4-methylbenzene
CID 103514543
2-[bromo-(4-fluoro-3-methylphenyl)methyl]-4-fluoro-1-methoxybenzene
CID 63441261
1-bromo-3-[bromo-(5-bromo-2-methoxyphenyl)methyl]-5-methylbenzene
CID 113460992

Frequently Asked Questions

What is the IUPAC name of 5-[bromo-(2-methoxy-5-methylphenyl)methyl]-1,2,3-trifluorobenzene?
The IUPAC name of 5-[bromo-(2-methoxy-5-methylphenyl)methyl]-1,2,3-trifluorobenzene (CID 63443341) is 5-[bromo-(2-methoxy-5-methylphenyl)methyl]-1,2,3-trifluorobenzene.
What is the SMILES notation for 5-[bromo-(2-methoxy-5-methylphenyl)methyl]-1,2,3-trifluorobenzene?
The canonical SMILES for 5-[bromo-(2-methoxy-5-methylphenyl)methyl]-1,2,3-trifluorobenzene is COc1ccc(C)cc1C(Br)c1cc(F)c(F)c(F)c1.
What is the InChIKey of 5-[bromo-(2-methoxy-5-methylphenyl)methyl]-1,2,3-trifluorobenzene?
The InChIKey is VCMTUBHUBAMRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF3O/c1-8-3-4-13(20-2)10(5-8)14(16)9-6-11(17)15(19)12(18)7-9/h3-7,14H,1-2H3.
What are the key properties of 5-[bromo-(2-methoxy-5-methylphenyl)methyl]-1,2,3-trifluorobenzene?
5-[bromo-(2-methoxy-5-methylphenyl)methyl]-1,2,3-trifluorobenzene has a molecular weight of 345.16 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo-(2-methoxy-5-methylphenyl)methyl]-1,2,3-trifluorobenzene is sourced from PubChem (CID 63443341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).