1-(5-bromo-2,3-difluorophenoxy)-3-chlorospiro[3.6]decane

C16H18BrClF2O — CID 107102457

IUPAC1-(5-bromo-2,3-difluorophenoxy)-3-chlorospiro[3.6]decane
SMILESFc1cc(Br)cc(OC2CC(Cl)C23CCCCCC3)c1F
InChIInChI=1S/C16H18BrClF2O/c17-10-7-11(19)15(20)12(8-10)21-14-9-13(18)16(14)5-3-1-2-4-6-16/h7-8,13-14H,1-6,9H2
InChIKeyKOXIYDWLKHEBBT-UHFFFAOYSA-N
MW379.67 g/mol
LogP5.83
Rot. Bonds2

About 1-(5-bromo-2,3-difluorophenoxy)-3-chlorospiro[3.6]decane

1-(5-bromo-2,3-difluorophenoxy)-3-chlorospiro[3.6]decane (PubChem CID 107102457) has the molecular formula C16H18BrClF2O and a molecular weight of 379.67 g/mol. Its IUPAC name is 1-(5-bromo-2,3-difluorophenoxy)-3-chlorospiro[3.6]decane.

Molecular Properties

Compound Name1-(5-bromo-2,3-difluorophenoxy)-3-chlorospiro[3.6]decane
PubChem CID107102457
Molecular FormulaC16H18BrClF2O
Molecular Weight379.67 g/mol
Exact Mass378.02
IUPAC Name1-(5-bromo-2,3-difluorophenoxy)-3-chlorospiro[3.6]decane
SMILESFc1cc(Br)cc(OC2CC(Cl)C23CCCCCC3)c1F
InChIInChI=1S/C16H18BrClF2O/c17-10-7-11(19)15(20)12(8-10)21-14-9-13(18)16(14)5-3-1-2-4-6-16/h7-8,13-14H,1-6,9H2
InChIKeyKOXIYDWLKHEBBT-UHFFFAOYSA-N
XLogP5.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.67
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,3-difluorophenoxy)-3-chlorospiro[3.6]decane?
The IUPAC name of 1-(5-bromo-2,3-difluorophenoxy)-3-chlorospiro[3.6]decane (CID 107102457) is 1-(5-bromo-2,3-difluorophenoxy)-3-chlorospiro[3.6]decane.
What is the SMILES notation for 1-(5-bromo-2,3-difluorophenoxy)-3-chlorospiro[3.6]decane?
The canonical SMILES for 1-(5-bromo-2,3-difluorophenoxy)-3-chlorospiro[3.6]decane is Fc1cc(Br)cc(OC2CC(Cl)C23CCCCCC3)c1F.
What is the InChIKey of 1-(5-bromo-2,3-difluorophenoxy)-3-chlorospiro[3.6]decane?
The InChIKey is KOXIYDWLKHEBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrClF2O/c17-10-7-11(19)15(20)12(8-10)21-14-9-13(18)16(14)5-3-1-2-4-6-16/h7-8,13-14H,1-6,9H2.
What are the key properties of 1-(5-bromo-2,3-difluorophenoxy)-3-chlorospiro[3.6]decane?
1-(5-bromo-2,3-difluorophenoxy)-3-chlorospiro[3.6]decane has a molecular weight of 379.67 g/mol, XLogP of 5.83, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2,3-difluorophenoxy)-3-chlorospiro[3.6]decane is sourced from PubChem (CID 107102457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).