5-(bromomethyl)-2-(3,4-dimethylphenoxy)-1,3-difluorobenzene

C15H13BrF2O — CID 107086989

IUPAC5-(bromomethyl)-2-(3,4-dimethylphenoxy)-1,3-difluorobenzene
SMILESCc1ccc(Oc2c(F)cc(CBr)cc2F)cc1C
InChIInChI=1S/C15H13BrF2O/c1-9-3-4-12(5-10(9)2)19-15-13(17)6-11(8-16)7-14(15)18/h3-7H,8H2,1-2H3
InChIKeyHHUADQMPLRZJBZ-UHFFFAOYSA-N
MW327.17 g/mol
LogP5.27
Rot. Bonds3

About 5-(bromomethyl)-2-(3,4-dimethylphenoxy)-1,3-difluorobenzene

5-(bromomethyl)-2-(3,4-dimethylphenoxy)-1,3-difluorobenzene (PubChem CID 107086989) has the molecular formula C15H13BrF2O and a molecular weight of 327.17 g/mol. Its IUPAC name is 5-(bromomethyl)-2-(3,4-dimethylphenoxy)-1,3-difluorobenzene.

Molecular Properties

Compound Name5-(bromomethyl)-2-(3,4-dimethylphenoxy)-1,3-difluorobenzene
PubChem CID107086989
Molecular FormulaC15H13BrF2O
Molecular Weight327.17 g/mol
Exact Mass326.01
IUPAC Name5-(bromomethyl)-2-(3,4-dimethylphenoxy)-1,3-difluorobenzene
SMILESCc1ccc(Oc2c(F)cc(CBr)cc2F)cc1C
InChIInChI=1S/C15H13BrF2O/c1-9-3-4-12(5-10(9)2)19-15-13(17)6-11(8-16)7-14(15)18/h3-7H,8H2,1-2H3
InChIKeyHHUADQMPLRZJBZ-UHFFFAOYSA-N
XLogP5.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.17
LogP ≤ 55.27
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-[4-(bromomethyl)-2,6-difluorophenoxy]-2-fluorobenzonitrile
CID 107088864
3-[4-(bromomethyl)-2,6-difluorophenoxy]-N,N-dimethylaniline
CID 107088145
1-bromo-4-[4-(bromomethyl)-2-fluorophenoxy]-2-methylbenzene
CID 107089080
2-(3-bromo-5-fluorophenoxy)-5-(bromomethyl)-1,3-difluorobenzene
CID 107088900
N-[[4-(4-chloro-3-methylphenoxy)-3,5-difluorophenyl]methyl]ethanamine
CID 63552720
3-[4-(bromomethyl)-2,6-difluorophenoxy]-5-methoxybenzonitrile
CID 107089455
[3,5-difluoro-4-(4-methylphenoxy)phenyl]methanamine
CID 63077354
1-(3,4-dimethylphenoxy)-4-[[4-(3,4-dimethylphenoxy)-2,3,5,6-tetramethylphenyl]methyl]-2,3,5,6-tetramethylbenzene
CID 161130846
2-bromo-4-[(3,4-dimethylphenoxy)methyl]-1-fluorobenzene
CID 63458365
5-(bromomethyl)-2-(2,3-difluorophenoxy)-1,3-difluorobenzene
CID 107088431
[3-fluoro-5-methyl-4-[4-methyl-3-(trifluoromethyl)phenoxy]phenyl]methanol
CID 145108438
5-(bromomethyl)-1,3-difluoro-2-(2-propan-2-ylphenoxy)benzene
CID 107087316

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-2-(3,4-dimethylphenoxy)-1,3-difluorobenzene?
The IUPAC name of 5-(bromomethyl)-2-(3,4-dimethylphenoxy)-1,3-difluorobenzene (CID 107086989) is 5-(bromomethyl)-2-(3,4-dimethylphenoxy)-1,3-difluorobenzene.
What is the SMILES notation for 5-(bromomethyl)-2-(3,4-dimethylphenoxy)-1,3-difluorobenzene?
The canonical SMILES for 5-(bromomethyl)-2-(3,4-dimethylphenoxy)-1,3-difluorobenzene is Cc1ccc(Oc2c(F)cc(CBr)cc2F)cc1C.
What is the InChIKey of 5-(bromomethyl)-2-(3,4-dimethylphenoxy)-1,3-difluorobenzene?
The InChIKey is HHUADQMPLRZJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF2O/c1-9-3-4-12(5-10(9)2)19-15-13(17)6-11(8-16)7-14(15)18/h3-7H,8H2,1-2H3.
What are the key properties of 5-(bromomethyl)-2-(3,4-dimethylphenoxy)-1,3-difluorobenzene?
5-(bromomethyl)-2-(3,4-dimethylphenoxy)-1,3-difluorobenzene has a molecular weight of 327.17 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-2-(3,4-dimethylphenoxy)-1,3-difluorobenzene is sourced from PubChem (CID 107086989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).