1-[4-(4-bromobutan-2-yloxy)phenoxy]-3,5-difluorobenzene

C16H15BrF2O2 — CID 139615692

IUPAC1-[4-(4-bromobutan-2-yloxy)phenoxy]-3,5-difluorobenzene
SMILESCC(CCBr)Oc1ccc(Oc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C16H15BrF2O2/c1-11(6-7-17)20-14-2-4-15(5-3-14)21-16-9-12(18)8-13(19)10-16/h2-5,8-11H,6-7H2,1H3
InChIKeyMNONIDXIPDPUOT-UHFFFAOYSA-N
MW357.19 g/mol
LogP5.31
Rot. Bonds6

About 1-[4-(4-bromobutan-2-yloxy)phenoxy]-3,5-difluorobenzene

1-[4-(4-bromobutan-2-yloxy)phenoxy]-3,5-difluorobenzene (PubChem CID 139615692) has the molecular formula C16H15BrF2O2 and a molecular weight of 357.19 g/mol. Its IUPAC name is 1-[4-(4-bromobutan-2-yloxy)phenoxy]-3,5-difluorobenzene.

Molecular Properties

Compound Name1-[4-(4-bromobutan-2-yloxy)phenoxy]-3,5-difluorobenzene
PubChem CID139615692
Molecular FormulaC16H15BrF2O2
Molecular Weight357.19 g/mol
Exact Mass356.02
IUPAC Name1-[4-(4-bromobutan-2-yloxy)phenoxy]-3,5-difluorobenzene
SMILESCC(CCBr)Oc1ccc(Oc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C16H15BrF2O2/c1-11(6-7-17)20-14-2-4-15(5-3-14)21-16-9-12(18)8-13(19)10-16/h2-5,8-11H,6-7H2,1H3
InChIKeyMNONIDXIPDPUOT-UHFFFAOYSA-N
XLogP5.31
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 ≤ 55.31
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-(4-bromobutan-2-yloxy)phenoxy]-3,5-difluorobenzene?
The IUPAC name of 1-[4-(4-bromobutan-2-yloxy)phenoxy]-3,5-difluorobenzene (CID 139615692) is 1-[4-(4-bromobutan-2-yloxy)phenoxy]-3,5-difluorobenzene.
What is the SMILES notation for 1-[4-(4-bromobutan-2-yloxy)phenoxy]-3,5-difluorobenzene?
The canonical SMILES for 1-[4-(4-bromobutan-2-yloxy)phenoxy]-3,5-difluorobenzene is CC(CCBr)Oc1ccc(Oc2cc(F)cc(F)c2)cc1.
What is the InChIKey of 1-[4-(4-bromobutan-2-yloxy)phenoxy]-3,5-difluorobenzene?
The InChIKey is MNONIDXIPDPUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF2O2/c1-11(6-7-17)20-14-2-4-15(5-3-14)21-16-9-12(18)8-13(19)10-16/h2-5,8-11H,6-7H2,1H3.
What are the key properties of 1-[4-(4-bromobutan-2-yloxy)phenoxy]-3,5-difluorobenzene?
1-[4-(4-bromobutan-2-yloxy)phenoxy]-3,5-difluorobenzene has a molecular weight of 357.19 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromobutan-2-yloxy)phenoxy]-3,5-difluorobenzene is sourced from PubChem (CID 139615692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).