3-bromo-1-(2-chloro-4-fluorophenoxy)spiro[3.6]decane

C16H19BrClFO — CID 66345370

IUPAC3-bromo-1-(2-chloro-4-fluorophenoxy)spiro[3.6]decane
SMILESFc1ccc(OC2CC(Br)C23CCCCCC3)c(Cl)c1
InChIInChI=1S/C16H19BrClFO/c17-14-10-15(16(14)7-3-1-2-4-8-16)20-13-6-5-11(19)9-12(13)18/h5-6,9,14-15H,1-4,7-8,10H2
InChIKeyORRIVMUDXPJGFQ-UHFFFAOYSA-N
MW361.68 g/mol
LogP5.73
Rot. Bonds2

About 3-bromo-1-(2-chloro-4-fluorophenoxy)spiro[3.6]decane

3-bromo-1-(2-chloro-4-fluorophenoxy)spiro[3.6]decane (PubChem CID 66345370) has the molecular formula C16H19BrClFO and a molecular weight of 361.68 g/mol. Its IUPAC name is 3-bromo-1-(2-chloro-4-fluorophenoxy)spiro[3.6]decane.

Molecular Properties

Compound Name3-bromo-1-(2-chloro-4-fluorophenoxy)spiro[3.6]decane
PubChem CID66345370
Molecular FormulaC16H19BrClFO
Molecular Weight361.68 g/mol
Exact Mass360.03
IUPAC Name3-bromo-1-(2-chloro-4-fluorophenoxy)spiro[3.6]decane
SMILESFc1ccc(OC2CC(Br)C23CCCCCC3)c(Cl)c1
InChIInChI=1S/C16H19BrClFO/c17-14-10-15(16(14)7-3-1-2-4-8-16)20-13-6-5-11(19)9-12(13)18/h5-6,9,14-15H,1-4,7-8,10H2
InChIKeyORRIVMUDXPJGFQ-UHFFFAOYSA-N
XLogP5.73
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 ≤ 55.73
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 3-bromo-1-(2-chloro-4-fluorophenoxy)spiro[3.6]decane?
The IUPAC name of 3-bromo-1-(2-chloro-4-fluorophenoxy)spiro[3.6]decane (CID 66345370) is 3-bromo-1-(2-chloro-4-fluorophenoxy)spiro[3.6]decane.
What is the SMILES notation for 3-bromo-1-(2-chloro-4-fluorophenoxy)spiro[3.6]decane?
The canonical SMILES for 3-bromo-1-(2-chloro-4-fluorophenoxy)spiro[3.6]decane is Fc1ccc(OC2CC(Br)C23CCCCCC3)c(Cl)c1.
What is the InChIKey of 3-bromo-1-(2-chloro-4-fluorophenoxy)spiro[3.6]decane?
The InChIKey is ORRIVMUDXPJGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrClFO/c17-14-10-15(16(14)7-3-1-2-4-8-16)20-13-6-5-11(19)9-12(13)18/h5-6,9,14-15H,1-4,7-8,10H2.
What are the key properties of 3-bromo-1-(2-chloro-4-fluorophenoxy)spiro[3.6]decane?
3-bromo-1-(2-chloro-4-fluorophenoxy)spiro[3.6]decane has a molecular weight of 361.68 g/mol, XLogP of 5.73, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2-chloro-4-fluorophenoxy)spiro[3.6]decane is sourced from PubChem (CID 66345370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).