3-chloro-1-(3,5-difluorophenoxy)spiro[3.6]decane

C16H19ClF2O — CID 66343305

IUPAC3-chloro-1-(3,5-difluorophenoxy)spiro[3.6]decane
SMILESFc1cc(F)cc(OC2CC(Cl)C23CCCCCC3)c1
InChIInChI=1S/C16H19ClF2O/c17-14-10-15(16(14)5-3-1-2-4-6-16)20-13-8-11(18)7-12(19)9-13/h7-9,14-15H,1-6,10H2
InChIKeyLXUHWZROKPVYDX-UHFFFAOYSA-N
MW300.78 g/mol
LogP5.06
Rot. Bonds2

About 3-chloro-1-(3,5-difluorophenoxy)spiro[3.6]decane

3-chloro-1-(3,5-difluorophenoxy)spiro[3.6]decane (PubChem CID 66343305) has the molecular formula C16H19ClF2O and a molecular weight of 300.78 g/mol. Its IUPAC name is 3-chloro-1-(3,5-difluorophenoxy)spiro[3.6]decane.

Molecular Properties

Compound Name3-chloro-1-(3,5-difluorophenoxy)spiro[3.6]decane
PubChem CID66343305
Molecular FormulaC16H19ClF2O
Molecular Weight300.78 g/mol
Exact Mass300.11
IUPAC Name3-chloro-1-(3,5-difluorophenoxy)spiro[3.6]decane
SMILESFc1cc(F)cc(OC2CC(Cl)C23CCCCCC3)c1
InChIInChI=1S/C16H19ClF2O/c17-14-10-15(16(14)5-3-1-2-4-6-16)20-13-8-11(18)7-12(19)9-13/h7-9,14-15H,1-6,10H2
InChIKeyLXUHWZROKPVYDX-UHFFFAOYSA-N
XLogP5.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.78
LogP ≤ 55.06
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-chloro-1-(3,5-difluorophenoxy)spiro[3.6]decane?
The IUPAC name of 3-chloro-1-(3,5-difluorophenoxy)spiro[3.6]decane (CID 66343305) is 3-chloro-1-(3,5-difluorophenoxy)spiro[3.6]decane.
What is the SMILES notation for 3-chloro-1-(3,5-difluorophenoxy)spiro[3.6]decane?
The canonical SMILES for 3-chloro-1-(3,5-difluorophenoxy)spiro[3.6]decane is Fc1cc(F)cc(OC2CC(Cl)C23CCCCCC3)c1.
What is the InChIKey of 3-chloro-1-(3,5-difluorophenoxy)spiro[3.6]decane?
The InChIKey is LXUHWZROKPVYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF2O/c17-14-10-15(16(14)5-3-1-2-4-6-16)20-13-8-11(18)7-12(19)9-13/h7-9,14-15H,1-6,10H2.
What are the key properties of 3-chloro-1-(3,5-difluorophenoxy)spiro[3.6]decane?
3-chloro-1-(3,5-difluorophenoxy)spiro[3.6]decane has a molecular weight of 300.78 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(3,5-difluorophenoxy)spiro[3.6]decane is sourced from PubChem (CID 66343305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).