1-bromo-2-[(2,6-dimethylphenoxy)methyl]-4-(4-fluorophenoxy)benzene

C21H18BrFO2 — CID 67351742

IUPAC1-bromo-2-[(2,6-dimethylphenoxy)methyl]-4-(4-fluorophenoxy)benzene
SMILESCc1cccc(C)c1OCc1cc(Oc2ccc(F)cc2)ccc1Br
InChIInChI=1S/C21H18BrFO2/c1-14-4-3-5-15(2)21(14)24-13-16-12-19(10-11-20(16)22)25-18-8-6-17(23)7-9-18/h3-12H,13H2,1-2H3
InChIKeyWOOODPFIATWLJP-UHFFFAOYSA-N
MW401.28 g/mol
LogP6.58
Rot. Bonds5

About 1-bromo-2-[(2,6-dimethylphenoxy)methyl]-4-(4-fluorophenoxy)benzene

1-bromo-2-[(2,6-dimethylphenoxy)methyl]-4-(4-fluorophenoxy)benzene (PubChem CID 67351742) has the molecular formula C21H18BrFO2 and a molecular weight of 401.28 g/mol. Its IUPAC name is 1-bromo-2-[(2,6-dimethylphenoxy)methyl]-4-(4-fluorophenoxy)benzene.

Molecular Properties

Compound Name1-bromo-2-[(2,6-dimethylphenoxy)methyl]-4-(4-fluorophenoxy)benzene
PubChem CID67351742
Molecular FormulaC21H18BrFO2
Molecular Weight401.28 g/mol
Exact Mass400.05
IUPAC Name1-bromo-2-[(2,6-dimethylphenoxy)methyl]-4-(4-fluorophenoxy)benzene
SMILESCc1cccc(C)c1OCc1cc(Oc2ccc(F)cc2)ccc1Br
InChIInChI=1S/C21H18BrFO2/c1-14-4-3-5-15(2)21(14)24-13-16-12-19(10-11-20(16)22)25-18-8-6-17(23)7-9-18/h3-12H,13H2,1-2H3
InChIKeyWOOODPFIATWLJP-UHFFFAOYSA-N
XLogP6.58
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.28
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-bromo-2-[(2,6-dimethylphenoxy)methyl]-4-methoxybenzene
CID 65326131
1-bromo-4-phenoxy-2-(phenoxymethyl)benzene
CID 139707476
1-[(2-bromo-5-methylphenyl)methoxy]-5-methylnaphthalene
CID 20721268
1-bromo-2-[(5-fluoro-2-methylphenoxy)methyl]-4-methoxybenzene
CID 102983162
2-[(2-bromo-5-methoxyphenyl)methoxy]-3-methylbenzoic acid
CID 65322657
2-[(5-bromo-2-fluorophenyl)methoxy]-1,3-dimethylbenzene
CID 83057703
[2-[(2-bromo-4-fluorophenyl)methoxy]-3-methylphenyl]methanol
CID 112612374
4-(2,6-dimethylphenoxy)-2-[(4-fluorophenyl)methyl]phenol
CID 141126761
[4-[(2-bromo-5-methoxyphenyl)methoxy]-3,5-dimethylphenyl]methanol
CID 65322781
1-[(2-bromo-5-methoxyphenyl)methoxy]-5-methoxynaphthalene
CID 22728210
2-[(2,6-dimethylphenoxy)methyl]-4-fluorobenzonitrile
CID 107903218
1-fluoro-4-[3-[3-[3-[3-(4-fluorophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]benzene
CID 22338364

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[(2,6-dimethylphenoxy)methyl]-4-(4-fluorophenoxy)benzene?
The IUPAC name of 1-bromo-2-[(2,6-dimethylphenoxy)methyl]-4-(4-fluorophenoxy)benzene (CID 67351742) is 1-bromo-2-[(2,6-dimethylphenoxy)methyl]-4-(4-fluorophenoxy)benzene.
What is the SMILES notation for 1-bromo-2-[(2,6-dimethylphenoxy)methyl]-4-(4-fluorophenoxy)benzene?
The canonical SMILES for 1-bromo-2-[(2,6-dimethylphenoxy)methyl]-4-(4-fluorophenoxy)benzene is Cc1cccc(C)c1OCc1cc(Oc2ccc(F)cc2)ccc1Br.
What is the InChIKey of 1-bromo-2-[(2,6-dimethylphenoxy)methyl]-4-(4-fluorophenoxy)benzene?
The InChIKey is WOOODPFIATWLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrFO2/c1-14-4-3-5-15(2)21(14)24-13-16-12-19(10-11-20(16)22)25-18-8-6-17(23)7-9-18/h3-12H,13H2,1-2H3.
What are the key properties of 1-bromo-2-[(2,6-dimethylphenoxy)methyl]-4-(4-fluorophenoxy)benzene?
1-bromo-2-[(2,6-dimethylphenoxy)methyl]-4-(4-fluorophenoxy)benzene has a molecular weight of 401.28 g/mol, XLogP of 6.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[(2,6-dimethylphenoxy)methyl]-4-(4-fluorophenoxy)benzene is sourced from PubChem (CID 67351742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).