1-[bromo-(4-methoxy-3-methylphenyl)methyl]-3,5-difluorobenzene

C15H13BrF2O — CID 63442839

IUPAC1-[bromo-(4-methoxy-3-methylphenyl)methyl]-3,5-difluorobenzene
SMILESCOc1ccc(C(Br)c2cc(F)cc(F)c2)cc1C
InChIInChI=1S/C15H13BrF2O/c1-9-5-10(3-4-14(9)19-2)15(16)11-6-12(17)8-13(18)7-11/h3-8,15H,1-2H3
InChIKeyXOEZXVVRULKPRG-UHFFFAOYSA-N
MW327.17 g/mol
LogP4.77
Rot. Bonds3

About 1-[bromo-(4-methoxy-3-methylphenyl)methyl]-3,5-difluorobenzene

1-[bromo-(4-methoxy-3-methylphenyl)methyl]-3,5-difluorobenzene (PubChem CID 63442839) has the molecular formula C15H13BrF2O and a molecular weight of 327.17 g/mol. Its IUPAC name is 1-[bromo-(4-methoxy-3-methylphenyl)methyl]-3,5-difluorobenzene.

Molecular Properties

Compound Name1-[bromo-(4-methoxy-3-methylphenyl)methyl]-3,5-difluorobenzene
PubChem CID63442839
Molecular FormulaC15H13BrF2O
Molecular Weight327.17 g/mol
Exact Mass326.01
IUPAC Name1-[bromo-(4-methoxy-3-methylphenyl)methyl]-3,5-difluorobenzene
SMILESCOc1ccc(C(Br)c2cc(F)cc(F)c2)cc1C
InChIInChI=1S/C15H13BrF2O/c1-9-5-10(3-4-14(9)19-2)15(16)11-6-12(17)8-13(18)7-11/h3-8,15H,1-2H3
InChIKeyXOEZXVVRULKPRG-UHFFFAOYSA-N
XLogP4.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 54.77
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

1-bromo-4-[bromo-(4-methoxy-3-methylphenyl)methyl]-2-fluorobenzene
CID 63442700
1-bromo-3-[bromo-(3,4-dimethoxyphenyl)methyl]-5-fluorobenzene
CID 63439209
4-[bromo-(3-chloro-4-fluorophenyl)methyl]-1-methoxy-2-methylbenzene
CID 82878606
4-(1-bromo-2-methylpropyl)-1-methoxy-2-methylbenzene
CID 61097588
1-(3-bromo-5-fluorophenyl)-1-(4-methoxy-3-methylphenyl)-N-methylmethanamine
CID 43487402
2-bromo-1-[bromo-(4-methoxy-3-methylphenyl)methyl]-3-methylbenzene
CID 114023996
2-bromo-4-[bromo-(3,4-dimethylphenyl)methyl]-1-methoxybenzene
CID 55198539
4-[bromo-(3,4-difluorophenyl)methyl]-2-methoxy-1-methylbenzene
CID 63439681
2-[bromo-(4-fluoro-3-methylphenyl)methyl]-4-fluoro-1-methoxybenzene
CID 63441261
5-[bromo-(3-bromo-4-methoxyphenyl)methyl]-1,2,3-trifluorobenzene
CID 63435205
1-[bromo-(4-methoxy-3-methylphenyl)methyl]-2,3-dimethylbenzene
CID 63443103
2-[bromo-(3-fluoro-4-methylphenyl)methyl]-4-fluoro-1-methoxybenzene
CID 55199736

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(4-methoxy-3-methylphenyl)methyl]-3,5-difluorobenzene?
The IUPAC name of 1-[bromo-(4-methoxy-3-methylphenyl)methyl]-3,5-difluorobenzene (CID 63442839) is 1-[bromo-(4-methoxy-3-methylphenyl)methyl]-3,5-difluorobenzene.
What is the SMILES notation for 1-[bromo-(4-methoxy-3-methylphenyl)methyl]-3,5-difluorobenzene?
The canonical SMILES for 1-[bromo-(4-methoxy-3-methylphenyl)methyl]-3,5-difluorobenzene is COc1ccc(C(Br)c2cc(F)cc(F)c2)cc1C.
What is the InChIKey of 1-[bromo-(4-methoxy-3-methylphenyl)methyl]-3,5-difluorobenzene?
The InChIKey is XOEZXVVRULKPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF2O/c1-9-5-10(3-4-14(9)19-2)15(16)11-6-12(17)8-13(18)7-11/h3-8,15H,1-2H3.
What are the key properties of 1-[bromo-(4-methoxy-3-methylphenyl)methyl]-3,5-difluorobenzene?
1-[bromo-(4-methoxy-3-methylphenyl)methyl]-3,5-difluorobenzene has a molecular weight of 327.17 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(4-methoxy-3-methylphenyl)methyl]-3,5-difluorobenzene is sourced from PubChem (CID 63442839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).