1-[4-(4-bromobutoxy)phenoxy]-3,5-difluorobenzene

C16H15BrF2O2 — CID 139615698

IUPAC1-[4-(4-bromobutoxy)phenoxy]-3,5-difluorobenzene
SMILESFc1cc(F)cc(Oc2ccc(OCCCCBr)cc2)c1
InChIInChI=1S/C16H15BrF2O2/c17-7-1-2-8-20-14-3-5-15(6-4-14)21-16-10-12(18)9-13(19)11-16/h3-6,9-11H,1-2,7-8H2
InChIKeyHPJKPCLOCXQIGI-UHFFFAOYSA-N
MW357.19 g/mol
LogP5.31
Rot. Bonds7

About 1-[4-(4-bromobutoxy)phenoxy]-3,5-difluorobenzene

1-[4-(4-bromobutoxy)phenoxy]-3,5-difluorobenzene (PubChem CID 139615698) has the molecular formula C16H15BrF2O2 and a molecular weight of 357.19 g/mol. Its IUPAC name is 1-[4-(4-bromobutoxy)phenoxy]-3,5-difluorobenzene.

Molecular Properties

Compound Name1-[4-(4-bromobutoxy)phenoxy]-3,5-difluorobenzene
PubChem CID139615698
Molecular FormulaC16H15BrF2O2
Molecular Weight357.19 g/mol
Exact Mass356.02
IUPAC Name1-[4-(4-bromobutoxy)phenoxy]-3,5-difluorobenzene
SMILESFc1cc(F)cc(Oc2ccc(OCCCCBr)cc2)c1
InChIInChI=1S/C16H15BrF2O2/c17-7-1-2-8-20-14-3-5-15(6-4-14)21-16-10-12(18)9-13(19)11-16/h3-6,9-11H,1-2,7-8H2
InChIKeyHPJKPCLOCXQIGI-UHFFFAOYSA-N
XLogP5.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromobutoxy)phenoxy]-3,5-difluorobenzene?
The IUPAC name of 1-[4-(4-bromobutoxy)phenoxy]-3,5-difluorobenzene (CID 139615698) is 1-[4-(4-bromobutoxy)phenoxy]-3,5-difluorobenzene.
What is the SMILES notation for 1-[4-(4-bromobutoxy)phenoxy]-3,5-difluorobenzene?
The canonical SMILES for 1-[4-(4-bromobutoxy)phenoxy]-3,5-difluorobenzene is Fc1cc(F)cc(Oc2ccc(OCCCCBr)cc2)c1.
What is the InChIKey of 1-[4-(4-bromobutoxy)phenoxy]-3,5-difluorobenzene?
The InChIKey is HPJKPCLOCXQIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF2O2/c17-7-1-2-8-20-14-3-5-15(6-4-14)21-16-10-12(18)9-13(19)11-16/h3-6,9-11H,1-2,7-8H2.
What are the key properties of 1-[4-(4-bromobutoxy)phenoxy]-3,5-difluorobenzene?
1-[4-(4-bromobutoxy)phenoxy]-3,5-difluorobenzene has a molecular weight of 357.19 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromobutoxy)phenoxy]-3,5-difluorobenzene is sourced from PubChem (CID 139615698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).