1-[6-(4-bromo-3-fluorophenoxy)hexyl]-3,3-difluoroazetidine

C15H19BrF3NO — CID 170838763

IUPAC1-[6-(4-bromo-3-fluorophenoxy)hexyl]-3,3-difluoroazetidine
SMILESFc1cc(OCCCCCCN2CC(F)(F)C2)ccc1Br
InChIInChI=1S/C15H19BrF3NO/c16-13-6-5-12(9-14(13)17)21-8-4-2-1-3-7-20-10-15(18,19)11-20/h5-6,9H,1-4,7-8,10-11H2
InChIKeyGBDLBBRFCFXHLH-UHFFFAOYSA-N
MW366.22 g/mol
LogP4.48
Rot. Bonds8

About 1-[6-(4-bromo-3-fluorophenoxy)hexyl]-3,3-difluoroazetidine

1-[6-(4-bromo-3-fluorophenoxy)hexyl]-3,3-difluoroazetidine (PubChem CID 170838763) has the molecular formula C15H19BrF3NO and a molecular weight of 366.22 g/mol. Its IUPAC name is 1-[6-(4-bromo-3-fluorophenoxy)hexyl]-3,3-difluoroazetidine.

Molecular Properties

Compound Name1-[6-(4-bromo-3-fluorophenoxy)hexyl]-3,3-difluoroazetidine
PubChem CID170838763
Molecular FormulaC15H19BrF3NO
Molecular Weight366.22 g/mol
Exact Mass365.06
IUPAC Name1-[6-(4-bromo-3-fluorophenoxy)hexyl]-3,3-difluoroazetidine
SMILESFc1cc(OCCCCCCN2CC(F)(F)C2)ccc1Br
InChIInChI=1S/C15H19BrF3NO/c16-13-6-5-12(9-14(13)17)21-8-4-2-1-3-7-20-10-15(18,19)11-20/h5-6,9H,1-4,7-8,10-11H2
InChIKeyGBDLBBRFCFXHLH-UHFFFAOYSA-N
XLogP4.48
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.22
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-bromo-3-fluorophenoxy)hexyl]-3,3-difluoroazetidine?
The IUPAC name of 1-[6-(4-bromo-3-fluorophenoxy)hexyl]-3,3-difluoroazetidine (CID 170838763) is 1-[6-(4-bromo-3-fluorophenoxy)hexyl]-3,3-difluoroazetidine.
What is the SMILES notation for 1-[6-(4-bromo-3-fluorophenoxy)hexyl]-3,3-difluoroazetidine?
The canonical SMILES for 1-[6-(4-bromo-3-fluorophenoxy)hexyl]-3,3-difluoroazetidine is Fc1cc(OCCCCCCN2CC(F)(F)C2)ccc1Br.
What is the InChIKey of 1-[6-(4-bromo-3-fluorophenoxy)hexyl]-3,3-difluoroazetidine?
The InChIKey is GBDLBBRFCFXHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrF3NO/c16-13-6-5-12(9-14(13)17)21-8-4-2-1-3-7-20-10-15(18,19)11-20/h5-6,9H,1-4,7-8,10-11H2.
What are the key properties of 1-[6-(4-bromo-3-fluorophenoxy)hexyl]-3,3-difluoroazetidine?
1-[6-(4-bromo-3-fluorophenoxy)hexyl]-3,3-difluoroazetidine has a molecular weight of 366.22 g/mol, XLogP of 4.48, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-bromo-3-fluorophenoxy)hexyl]-3,3-difluoroazetidine is sourced from PubChem (CID 170838763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).