3-bromo-1-(2-chloro-6-fluorophenoxy)spiro[3.6]decane

C16H19BrClFO — CID 83053607

IUPAC3-bromo-1-(2-chloro-6-fluorophenoxy)spiro[3.6]decane
SMILESFc1cccc(Cl)c1OC1CC(Br)C12CCCCCC2
InChIInChI=1S/C16H19BrClFO/c17-13-10-14(16(13)8-3-1-2-4-9-16)20-15-11(18)6-5-7-12(15)19/h5-7,13-14H,1-4,8-10H2
InChIKeyIWZPBBUARUBQBA-UHFFFAOYSA-N
MW361.68 g/mol
LogP5.73
Rot. Bonds2

About 3-bromo-1-(2-chloro-6-fluorophenoxy)spiro[3.6]decane

3-bromo-1-(2-chloro-6-fluorophenoxy)spiro[3.6]decane (PubChem CID 83053607) has the molecular formula C16H19BrClFO and a molecular weight of 361.68 g/mol. Its IUPAC name is 3-bromo-1-(2-chloro-6-fluorophenoxy)spiro[3.6]decane.

Molecular Properties

Compound Name3-bromo-1-(2-chloro-6-fluorophenoxy)spiro[3.6]decane
PubChem CID83053607
Molecular FormulaC16H19BrClFO
Molecular Weight361.68 g/mol
Exact Mass360.03
IUPAC Name3-bromo-1-(2-chloro-6-fluorophenoxy)spiro[3.6]decane
SMILESFc1cccc(Cl)c1OC1CC(Br)C12CCCCCC2
InChIInChI=1S/C16H19BrClFO/c17-13-10-14(16(13)8-3-1-2-4-9-16)20-15-11(18)6-5-7-12(15)19/h5-7,13-14H,1-4,8-10H2
InChIKeyIWZPBBUARUBQBA-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-6-fluorophenoxy)spiro[3.6]decane?
The IUPAC name of 3-bromo-1-(2-chloro-6-fluorophenoxy)spiro[3.6]decane (CID 83053607) is 3-bromo-1-(2-chloro-6-fluorophenoxy)spiro[3.6]decane.
What is the SMILES notation for 3-bromo-1-(2-chloro-6-fluorophenoxy)spiro[3.6]decane?
The canonical SMILES for 3-bromo-1-(2-chloro-6-fluorophenoxy)spiro[3.6]decane is Fc1cccc(Cl)c1OC1CC(Br)C12CCCCCC2.
What is the InChIKey of 3-bromo-1-(2-chloro-6-fluorophenoxy)spiro[3.6]decane?
The InChIKey is IWZPBBUARUBQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrClFO/c17-13-10-14(16(13)8-3-1-2-4-9-16)20-15-11(18)6-5-7-12(15)19/h5-7,13-14H,1-4,8-10H2.
What are the key properties of 3-bromo-1-(2-chloro-6-fluorophenoxy)spiro[3.6]decane?
3-bromo-1-(2-chloro-6-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-6-fluorophenoxy)spiro[3.6]decane is sourced from PubChem (CID 83053607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).