4-[bromo-(3,4-difluorophenyl)methyl]-2-methoxy-1-methylbenzene

C15H13BrF2O — CID 63439681

IUPAC4-[bromo-(3,4-difluorophenyl)methyl]-2-methoxy-1-methylbenzene
SMILESCOc1cc(C(Br)c2ccc(F)c(F)c2)ccc1C
InChIInChI=1S/C15H13BrF2O/c1-9-3-4-11(8-14(9)19-2)15(16)10-5-6-12(17)13(18)7-10/h3-8,15H,1-2H3
InChIKeyMLUAKIAQLQWJBE-UHFFFAOYSA-N
MW327.17 g/mol
LogP4.77
Rot. Bonds3

About 4-[bromo-(3,4-difluorophenyl)methyl]-2-methoxy-1-methylbenzene

4-[bromo-(3,4-difluorophenyl)methyl]-2-methoxy-1-methylbenzene (PubChem CID 63439681) has the molecular formula C15H13BrF2O and a molecular weight of 327.17 g/mol. Its IUPAC name is 4-[bromo-(3,4-difluorophenyl)methyl]-2-methoxy-1-methylbenzene.

Molecular Properties

Compound Name4-[bromo-(3,4-difluorophenyl)methyl]-2-methoxy-1-methylbenzene
PubChem CID63439681
Molecular FormulaC15H13BrF2O
Molecular Weight327.17 g/mol
Exact Mass326.01
IUPAC Name4-[bromo-(3,4-difluorophenyl)methyl]-2-methoxy-1-methylbenzene
SMILESCOc1cc(C(Br)c2ccc(F)c(F)c2)ccc1C
InChIInChI=1S/C15H13BrF2O/c1-9-3-4-11(8-14(9)19-2)15(16)10-5-6-12(17)13(18)7-10/h3-8,15H,1-2H3
InChIKeyMLUAKIAQLQWJBE-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

4-[bromo-(4-chlorophenyl)methyl]-1-fluoro-2-methoxybenzene
CID 81285176
1-bromo-4-[bromo-(4-methoxy-3-methylphenyl)methyl]-2-fluorobenzene
CID 63442700
4-[bromo-(3-chloro-4-fluorophenyl)methyl]-1-methoxy-2-methylbenzene
CID 82878606
1-[bromo-(4-fluoro-3-methoxyphenyl)methyl]-4-methoxy-2-methylbenzene
CID 81284508
4-[bromo-(3-chloro-4-methylphenyl)methyl]-1,2-dimethoxybenzene
CID 63439339
4-[bromo-(4-ethoxyphenyl)methyl]-2-methoxy-1-methylbenzene
CID 63437396
2-[bromo-(3-fluoro-4-methylphenyl)methyl]-4-fluoro-1-methoxybenzene
CID 55199736
4-[bromo-(4-methoxyphenyl)methyl]-2-fluoro-1-methoxybenzene
CID 61097600
1-[bromo-(4-methoxy-3-methylphenyl)methyl]-3,5-difluorobenzene
CID 63442839
2-[bromo-(3,4-difluorophenyl)methyl]-1,3-difluoro-5-methoxybenzene
CID 63435376
(4-fluoro-3,5-dimethylphenyl)-(3-methoxy-4-methylphenyl)methanamine
CID 65298951
1-(5-bromo-2-fluorophenyl)-1-(3-methoxy-4-methylphenyl)-N-methylmethanamine
CID 105011823

Frequently Asked Questions

What is the IUPAC name of 4-[bromo-(3,4-difluorophenyl)methyl]-2-methoxy-1-methylbenzene?
The IUPAC name of 4-[bromo-(3,4-difluorophenyl)methyl]-2-methoxy-1-methylbenzene (CID 63439681) is 4-[bromo-(3,4-difluorophenyl)methyl]-2-methoxy-1-methylbenzene.
What is the SMILES notation for 4-[bromo-(3,4-difluorophenyl)methyl]-2-methoxy-1-methylbenzene?
The canonical SMILES for 4-[bromo-(3,4-difluorophenyl)methyl]-2-methoxy-1-methylbenzene is COc1cc(C(Br)c2ccc(F)c(F)c2)ccc1C.
What is the InChIKey of 4-[bromo-(3,4-difluorophenyl)methyl]-2-methoxy-1-methylbenzene?
The InChIKey is MLUAKIAQLQWJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF2O/c1-9-3-4-11(8-14(9)19-2)15(16)10-5-6-12(17)13(18)7-10/h3-8,15H,1-2H3.
What are the key properties of 4-[bromo-(3,4-difluorophenyl)methyl]-2-methoxy-1-methylbenzene?
4-[bromo-(3,4-difluorophenyl)methyl]-2-methoxy-1-methylbenzene 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 4-[bromo-(3,4-difluorophenyl)methyl]-2-methoxy-1-methylbenzene is sourced from PubChem (CID 63439681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).