2-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]-1,3-difluoro-4-methylbenzene

C17H17BrF2O — CID 83048005

IUPAC2-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]-1,3-difluoro-4-methylbenzene
SMILESCOc1c(C)cc(C(Br)c2c(F)ccc(C)c2F)cc1C
InChIInChI=1S/C17H17BrF2O/c1-9-5-6-13(19)14(16(9)20)15(18)12-7-10(2)17(21-4)11(3)8-12/h5-8,15H,1-4H3
InChIKeyDMUPMYHDVDZLFW-UHFFFAOYSA-N
MW355.22 g/mol
LogP5.38
Rot. Bonds3

About 2-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]-1,3-difluoro-4-methylbenzene

2-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]-1,3-difluoro-4-methylbenzene (PubChem CID 83048005) has the molecular formula C17H17BrF2O and a molecular weight of 355.22 g/mol. Its IUPAC name is 2-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]-1,3-difluoro-4-methylbenzene.

Molecular Properties

Compound Name2-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]-1,3-difluoro-4-methylbenzene
PubChem CID83048005
Molecular FormulaC17H17BrF2O
Molecular Weight355.22 g/mol
Exact Mass354.04
IUPAC Name2-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]-1,3-difluoro-4-methylbenzene
SMILESCOc1c(C)cc(C(Br)c2c(F)ccc(C)c2F)cc1C
InChIInChI=1S/C17H17BrF2O/c1-9-5-6-13(19)14(16(9)20)15(18)12-7-10(2)17(21-4)11(3)8-12/h5-8,15H,1-4H3
InChIKeyDMUPMYHDVDZLFW-UHFFFAOYSA-N
XLogP5.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.22
LogP ≤ 55.38
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

2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1,3-difluoro-4-methylbenzene
CID 82799024
5-[bromo-(2,4-dichlorophenyl)methyl]-2-methoxy-1,3-dimethylbenzene
CID 83068733
1-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]-4-chloro-2,5-difluorobenzene
CID 83046737
2-[bromo-(2,6-difluoro-3-methylphenyl)methyl]-3,5-dimethylthiophene
CID 82816050
2-[bromo-(2-bromo-4-ethoxyphenyl)methyl]-1,3-difluoro-4-methylbenzene
CID 82799347
(2,6-difluoro-3-methylphenyl)-(3,5-dimethoxyphenyl)methanamine
CID 105013679
(4-bromo-2,6-difluorophenyl)-(4-methoxy-3,5-dimethylphenyl)methanamine
CID 83044020
5-[1-bromo-2-(2,4-difluorophenyl)ethyl]-2-methoxy-1,3-dimethylbenzene
CID 83044581
2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]-1,3-difluoro-4-methylbenzene
CID 82816267
3-bromo-5-[bromo-(2,6-difluoro-3-methylphenyl)methyl]-2-methylthiophene
CID 102835742
2-bromo-5-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]furan
CID 83068143
(5-bromo-2-methoxyphenyl)-(2,6-difluoro-3-methylphenyl)methanamine
CID 82814873

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]-1,3-difluoro-4-methylbenzene?
The IUPAC name of 2-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]-1,3-difluoro-4-methylbenzene (CID 83048005) is 2-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]-1,3-difluoro-4-methylbenzene.
What is the SMILES notation for 2-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]-1,3-difluoro-4-methylbenzene?
The canonical SMILES for 2-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]-1,3-difluoro-4-methylbenzene is COc1c(C)cc(C(Br)c2c(F)ccc(C)c2F)cc1C.
What is the InChIKey of 2-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]-1,3-difluoro-4-methylbenzene?
The InChIKey is DMUPMYHDVDZLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrF2O/c1-9-5-6-13(19)14(16(9)20)15(18)12-7-10(2)17(21-4)11(3)8-12/h5-8,15H,1-4H3.
What are the key properties of 2-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]-1,3-difluoro-4-methylbenzene?
2-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]-1,3-difluoro-4-methylbenzene has a molecular weight of 355.22 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]-1,3-difluoro-4-methylbenzene is sourced from PubChem (CID 83048005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).