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

C15H13BrF2O2 — CID 13455924

IUPAC1-[4-(3-bromopropoxy)phenoxy]-3,5-difluorobenzene
SMILESFc1cc(F)cc(Oc2ccc(OCCCBr)cc2)c1
InChIInChI=1S/C15H13BrF2O2/c16-6-1-7-19-13-2-4-14(5-3-13)20-15-9-11(17)8-12(18)10-15/h2-5,8-10H,1,6-7H2
InChIKeyYWIBCVDOECQFJI-UHFFFAOYSA-N
MW343.17 g/mol
LogP4.92
Rot. Bonds6

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

1-[4-(3-bromopropoxy)phenoxy]-3,5-difluorobenzene (PubChem CID 13455924) has the molecular formula C15H13BrF2O2 and a molecular weight of 343.17 g/mol. Its IUPAC name is 1-[4-(3-bromopropoxy)phenoxy]-3,5-difluorobenzene.

Molecular Properties

Compound Name1-[4-(3-bromopropoxy)phenoxy]-3,5-difluorobenzene
PubChem CID13455924
Molecular FormulaC15H13BrF2O2
Molecular Weight343.17 g/mol
Exact Mass342.01
IUPAC Name1-[4-(3-bromopropoxy)phenoxy]-3,5-difluorobenzene
SMILESFc1cc(F)cc(Oc2ccc(OCCCBr)cc2)c1
InChIInChI=1S/C15H13BrF2O2/c16-6-1-7-19-13-2-4-14(5-3-13)20-15-9-11(17)8-12(18)10-15/h2-5,8-10H,1,6-7H2
InChIKeyYWIBCVDOECQFJI-UHFFFAOYSA-N
XLogP4.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.17
LogP ≤ 54.92
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-(3-bromopropoxy)phenoxy]-3,5-difluorobenzene?
The IUPAC name of 1-[4-(3-bromopropoxy)phenoxy]-3,5-difluorobenzene (CID 13455924) is 1-[4-(3-bromopropoxy)phenoxy]-3,5-difluorobenzene.
What is the SMILES notation for 1-[4-(3-bromopropoxy)phenoxy]-3,5-difluorobenzene?
The canonical SMILES for 1-[4-(3-bromopropoxy)phenoxy]-3,5-difluorobenzene is Fc1cc(F)cc(Oc2ccc(OCCCBr)cc2)c1.
What is the InChIKey of 1-[4-(3-bromopropoxy)phenoxy]-3,5-difluorobenzene?
The InChIKey is YWIBCVDOECQFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF2O2/c16-6-1-7-19-13-2-4-14(5-3-13)20-15-9-11(17)8-12(18)10-15/h2-5,8-10H,1,6-7H2.
What are the key properties of 1-[4-(3-bromopropoxy)phenoxy]-3,5-difluorobenzene?
1-[4-(3-bromopropoxy)phenoxy]-3,5-difluorobenzene has a molecular weight of 343.17 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-bromopropoxy)phenoxy]-3,5-difluorobenzene is sourced from PubChem (CID 13455924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).