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

C19H12BrClF2O2 — CID 54306230

IUPAC1-[4-[(4-bromo-2-chlorophenyl)methoxy]phenoxy]-3,5-difluorobenzene
SMILESFc1cc(F)cc(Oc2ccc(OCc3ccc(Br)cc3Cl)cc2)c1
InChIInChI=1S/C19H12BrClF2O2/c20-13-2-1-12(19(21)7-13)11-24-16-3-5-17(6-4-16)25-18-9-14(22)8-15(23)10-18/h1-10H,11H2
InChIKeySHSKPKJVZBZSMH-UHFFFAOYSA-N
MW425.66 g/mol
LogP6.75
Rot. Bonds5

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

1-[4-[(4-bromo-2-chlorophenyl)methoxy]phenoxy]-3,5-difluorobenzene (PubChem CID 54306230) has the molecular formula C19H12BrClF2O2 and a molecular weight of 425.66 g/mol. Its IUPAC name is 1-[4-[(4-bromo-2-chlorophenyl)methoxy]phenoxy]-3,5-difluorobenzene.

Molecular Properties

Compound Name1-[4-[(4-bromo-2-chlorophenyl)methoxy]phenoxy]-3,5-difluorobenzene
PubChem CID54306230
Molecular FormulaC19H12BrClF2O2
Molecular Weight425.66 g/mol
Exact Mass423.97
IUPAC Name1-[4-[(4-bromo-2-chlorophenyl)methoxy]phenoxy]-3,5-difluorobenzene
SMILESFc1cc(F)cc(Oc2ccc(OCc3ccc(Br)cc3Cl)cc2)c1
InChIInChI=1S/C19H12BrClF2O2/c20-13-2-1-12(19(21)7-13)11-24-16-3-5-17(6-4-16)25-18-9-14(22)8-15(23)10-18/h1-10H,11H2
InChIKeySHSKPKJVZBZSMH-UHFFFAOYSA-N
XLogP6.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.66
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-bromo-2-chlorophenyl)methoxy]phenoxy]-3,5-difluorobenzene?
The IUPAC name of 1-[4-[(4-bromo-2-chlorophenyl)methoxy]phenoxy]-3,5-difluorobenzene (CID 54306230) is 1-[4-[(4-bromo-2-chlorophenyl)methoxy]phenoxy]-3,5-difluorobenzene.
What is the SMILES notation for 1-[4-[(4-bromo-2-chlorophenyl)methoxy]phenoxy]-3,5-difluorobenzene?
The canonical SMILES for 1-[4-[(4-bromo-2-chlorophenyl)methoxy]phenoxy]-3,5-difluorobenzene is Fc1cc(F)cc(Oc2ccc(OCc3ccc(Br)cc3Cl)cc2)c1.
What is the InChIKey of 1-[4-[(4-bromo-2-chlorophenyl)methoxy]phenoxy]-3,5-difluorobenzene?
The InChIKey is SHSKPKJVZBZSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrClF2O2/c20-13-2-1-12(19(21)7-13)11-24-16-3-5-17(6-4-16)25-18-9-14(22)8-15(23)10-18/h1-10H,11H2.
What are the key properties of 1-[4-[(4-bromo-2-chlorophenyl)methoxy]phenoxy]-3,5-difluorobenzene?
1-[4-[(4-bromo-2-chlorophenyl)methoxy]phenoxy]-3,5-difluorobenzene has a molecular weight of 425.66 g/mol, XLogP of 6.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-bromo-2-chlorophenyl)methoxy]phenoxy]-3,5-difluorobenzene is sourced from PubChem (CID 54306230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).