1-(3-bromo-4-fluorophenoxy)-3-chlorospiro[3.6]decane

C16H19BrClFO — CID 83237827

IUPAC1-(3-bromo-4-fluorophenoxy)-3-chlorospiro[3.6]decane
SMILESFc1ccc(OC2CC(Cl)C23CCCCCC3)cc1Br
InChIInChI=1S/C16H19BrClFO/c17-12-9-11(5-6-13(12)19)20-15-10-14(18)16(15)7-3-1-2-4-8-16/h5-6,9,14-15H,1-4,7-8,10H2
InChIKeyVRYAPYZLHDZTOJ-UHFFFAOYSA-N
MW361.68 g/mol
LogP5.69
Rot. Bonds2

About 1-(3-bromo-4-fluorophenoxy)-3-chlorospiro[3.6]decane

1-(3-bromo-4-fluorophenoxy)-3-chlorospiro[3.6]decane (PubChem CID 83237827) has the molecular formula C16H19BrClFO and a molecular weight of 361.68 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenoxy)-3-chlorospiro[3.6]decane.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenoxy)-3-chlorospiro[3.6]decane
PubChem CID83237827
Molecular FormulaC16H19BrClFO
Molecular Weight361.68 g/mol
Exact Mass360.03
IUPAC Name1-(3-bromo-4-fluorophenoxy)-3-chlorospiro[3.6]decane
SMILESFc1ccc(OC2CC(Cl)C23CCCCCC3)cc1Br
InChIInChI=1S/C16H19BrClFO/c17-12-9-11(5-6-13(12)19)20-15-10-14(18)16(15)7-3-1-2-4-8-16/h5-6,9,14-15H,1-4,7-8,10H2
InChIKeyVRYAPYZLHDZTOJ-UHFFFAOYSA-N
XLogP5.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.68
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(3-bromo-4-fluorophenoxy)-3-chlorospiro[3.6]decane?
The IUPAC name of 1-(3-bromo-4-fluorophenoxy)-3-chlorospiro[3.6]decane (CID 83237827) is 1-(3-bromo-4-fluorophenoxy)-3-chlorospiro[3.6]decane.
What is the SMILES notation for 1-(3-bromo-4-fluorophenoxy)-3-chlorospiro[3.6]decane?
The canonical SMILES for 1-(3-bromo-4-fluorophenoxy)-3-chlorospiro[3.6]decane is Fc1ccc(OC2CC(Cl)C23CCCCCC3)cc1Br.
What is the InChIKey of 1-(3-bromo-4-fluorophenoxy)-3-chlorospiro[3.6]decane?
The InChIKey is VRYAPYZLHDZTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrClFO/c17-12-9-11(5-6-13(12)19)20-15-10-14(18)16(15)7-3-1-2-4-8-16/h5-6,9,14-15H,1-4,7-8,10H2.
What are the key properties of 1-(3-bromo-4-fluorophenoxy)-3-chlorospiro[3.6]decane?
1-(3-bromo-4-fluorophenoxy)-3-chlorospiro[3.6]decane has a molecular weight of 361.68 g/mol, XLogP of 5.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenoxy)-3-chlorospiro[3.6]decane is sourced from PubChem (CID 83237827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).