5-bromo-1-[(3,4-dimethoxyphenyl)methoxy]-2,3-difluorobenzene

C15H13BrF2O3 — CID 107098957

IUPAC5-bromo-1-[(3,4-dimethoxyphenyl)methoxy]-2,3-difluorobenzene
SMILESCOc1ccc(COc2cc(Br)cc(F)c2F)cc1OC
InChIInChI=1S/C15H13BrF2O3/c1-19-12-4-3-9(5-13(12)20-2)8-21-14-7-10(16)6-11(17)15(14)18/h3-7H,8H2,1-2H3
InChIKeyPYZMHNAGFLZDBV-UHFFFAOYSA-N
MW359.17 g/mol
LogP4.32
Rot. Bonds5

About 5-bromo-1-[(3,4-dimethoxyphenyl)methoxy]-2,3-difluorobenzene

5-bromo-1-[(3,4-dimethoxyphenyl)methoxy]-2,3-difluorobenzene (PubChem CID 107098957) has the molecular formula C15H13BrF2O3 and a molecular weight of 359.17 g/mol. Its IUPAC name is 5-bromo-1-[(3,4-dimethoxyphenyl)methoxy]-2,3-difluorobenzene.

Molecular Properties

Compound Name5-bromo-1-[(3,4-dimethoxyphenyl)methoxy]-2,3-difluorobenzene
PubChem CID107098957
Molecular FormulaC15H13BrF2O3
Molecular Weight359.17 g/mol
Exact Mass358.00
IUPAC Name5-bromo-1-[(3,4-dimethoxyphenyl)methoxy]-2,3-difluorobenzene
SMILESCOc1ccc(COc2cc(Br)cc(F)c2F)cc1OC
InChIInChI=1S/C15H13BrF2O3/c1-19-12-4-3-9(5-13(12)20-2)8-21-14-7-10(16)6-11(17)15(14)18/h3-7H,8H2,1-2H3
InChIKeyPYZMHNAGFLZDBV-UHFFFAOYSA-N
XLogP4.32
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.17
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(5-bromo-2,3-difluorophenoxy)methyl]phenyl]-N-methylethanamine
CID 107101528
[5-[(5-bromo-2,3-difluorophenoxy)methyl]-2-fluorophenyl]methanamine
CID 107879103
3-[(5-bromo-2,3-difluorophenoxy)methyl]-4-methoxybenzonitrile
CID 107098307
5-[(4-bromo-2-fluorophenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 65344049
[3-[(3-bromo-5-fluorophenyl)methoxy]-4-methoxyphenyl]methanamine
CID 79705064
5-[(5-bromo-2-fluorophenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 114672512
[3-[(3-fluoro-4-methoxyphenyl)methoxy]-4-methoxyphenyl]methanamine
CID 43332360
5-bromo-2-[(3,4-dimethoxyphenyl)methoxy]benzonitrile
CID 80698460
5-[(5-bromo-2,3-difluorophenoxy)methyl]-2-nitroaniline
CID 107100997
4-(bromomethyl)-1-[(4-bromophenyl)methoxy]-2-methoxybenzene
CID 43141748
4-[(3,4-dimethoxyphenyl)methoxy]-1-fluoro-2-methylbenzene
CID 81421870
1-bromo-3-[(5-bromo-2,3-difluorophenoxy)methyl]-2,4-difluorobenzene
CID 106264121

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(3,4-dimethoxyphenyl)methoxy]-2,3-difluorobenzene?
The IUPAC name of 5-bromo-1-[(3,4-dimethoxyphenyl)methoxy]-2,3-difluorobenzene (CID 107098957) is 5-bromo-1-[(3,4-dimethoxyphenyl)methoxy]-2,3-difluorobenzene.
What is the SMILES notation for 5-bromo-1-[(3,4-dimethoxyphenyl)methoxy]-2,3-difluorobenzene?
The canonical SMILES for 5-bromo-1-[(3,4-dimethoxyphenyl)methoxy]-2,3-difluorobenzene is COc1ccc(COc2cc(Br)cc(F)c2F)cc1OC.
What is the InChIKey of 5-bromo-1-[(3,4-dimethoxyphenyl)methoxy]-2,3-difluorobenzene?
The InChIKey is PYZMHNAGFLZDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF2O3/c1-19-12-4-3-9(5-13(12)20-2)8-21-14-7-10(16)6-11(17)15(14)18/h3-7H,8H2,1-2H3.
What are the key properties of 5-bromo-1-[(3,4-dimethoxyphenyl)methoxy]-2,3-difluorobenzene?
5-bromo-1-[(3,4-dimethoxyphenyl)methoxy]-2,3-difluorobenzene has a molecular weight of 359.17 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(3,4-dimethoxyphenyl)methoxy]-2,3-difluorobenzene is sourced from PubChem (CID 107098957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).