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

C16H15BrF2O2 — CID 139615694

IUPAC1-[4-(3-bromo-2-methylpropoxy)phenoxy]-3,5-difluorobenzene
SMILESCC(CBr)COc1ccc(Oc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C16H15BrF2O2/c1-11(9-17)10-20-14-2-4-15(5-3-14)21-16-7-12(18)6-13(19)8-16/h2-8,11H,9-10H2,1H3
InChIKeyHMJOFPNSHISKJI-UHFFFAOYSA-N
MW357.19 g/mol
LogP5.17
Rot. Bonds6

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

1-[4-(3-bromo-2-methylpropoxy)phenoxy]-3,5-difluorobenzene (PubChem CID 139615694) has the molecular formula C16H15BrF2O2 and a molecular weight of 357.19 g/mol. Its IUPAC name is 1-[4-(3-bromo-2-methylpropoxy)phenoxy]-3,5-difluorobenzene.

Molecular Properties

Compound Name1-[4-(3-bromo-2-methylpropoxy)phenoxy]-3,5-difluorobenzene
PubChem CID139615694
Molecular FormulaC16H15BrF2O2
Molecular Weight357.19 g/mol
Exact Mass356.02
IUPAC Name1-[4-(3-bromo-2-methylpropoxy)phenoxy]-3,5-difluorobenzene
SMILESCC(CBr)COc1ccc(Oc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C16H15BrF2O2/c1-11(9-17)10-20-14-2-4-15(5-3-14)21-16-7-12(18)6-13(19)8-16/h2-8,11H,9-10H2,1H3
InChIKeyHMJOFPNSHISKJI-UHFFFAOYSA-N
XLogP5.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.19
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-bromo-2-methylpropoxy)phenoxy]-3,5-difluorobenzene?
The IUPAC name of 1-[4-(3-bromo-2-methylpropoxy)phenoxy]-3,5-difluorobenzene (CID 139615694) is 1-[4-(3-bromo-2-methylpropoxy)phenoxy]-3,5-difluorobenzene.
What is the SMILES notation for 1-[4-(3-bromo-2-methylpropoxy)phenoxy]-3,5-difluorobenzene?
The canonical SMILES for 1-[4-(3-bromo-2-methylpropoxy)phenoxy]-3,5-difluorobenzene is CC(CBr)COc1ccc(Oc2cc(F)cc(F)c2)cc1.
What is the InChIKey of 1-[4-(3-bromo-2-methylpropoxy)phenoxy]-3,5-difluorobenzene?
The InChIKey is HMJOFPNSHISKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF2O2/c1-11(9-17)10-20-14-2-4-15(5-3-14)21-16-7-12(18)6-13(19)8-16/h2-8,11H,9-10H2,1H3.
What are the key properties of 1-[4-(3-bromo-2-methylpropoxy)phenoxy]-3,5-difluorobenzene?
1-[4-(3-bromo-2-methylpropoxy)phenoxy]-3,5-difluorobenzene has a molecular weight of 357.19 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-bromo-2-methylpropoxy)phenoxy]-3,5-difluorobenzene is sourced from PubChem (CID 139615694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).