3-bromo-1-(2,3-difluorophenoxy)spiro[3.4]octane

C14H15BrF2O — CID 66343922

IUPAC3-bromo-1-(2,3-difluorophenoxy)spiro[3.4]octane
SMILESFc1cccc(OC2CC(Br)C23CCCC3)c1F
InChIInChI=1S/C14H15BrF2O/c15-11-8-12(14(11)6-1-2-7-14)18-10-5-3-4-9(16)13(10)17/h3-5,11-12H,1-2,6-8H2
InChIKeyZNCFMVWOYGGRDE-UHFFFAOYSA-N
MW317.17 g/mol
LogP4.44
Rot. Bonds2

About 3-bromo-1-(2,3-difluorophenoxy)spiro[3.4]octane

3-bromo-1-(2,3-difluorophenoxy)spiro[3.4]octane (PubChem CID 66343922) has the molecular formula C14H15BrF2O and a molecular weight of 317.17 g/mol. Its IUPAC name is 3-bromo-1-(2,3-difluorophenoxy)spiro[3.4]octane.

Molecular Properties

Compound Name3-bromo-1-(2,3-difluorophenoxy)spiro[3.4]octane
PubChem CID66343922
Molecular FormulaC14H15BrF2O
Molecular Weight317.17 g/mol
Exact Mass316.03
IUPAC Name3-bromo-1-(2,3-difluorophenoxy)spiro[3.4]octane
SMILESFc1cccc(OC2CC(Br)C23CCCC3)c1F
InChIInChI=1S/C14H15BrF2O/c15-11-8-12(14(11)6-1-2-7-14)18-10-5-3-4-9(16)13(10)17/h3-5,11-12H,1-2,6-8H2
InChIKeyZNCFMVWOYGGRDE-UHFFFAOYSA-N
XLogP4.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 54.44
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-(2,3-difluorophenoxy)spiro[3.4]octane?
The IUPAC name of 3-bromo-1-(2,3-difluorophenoxy)spiro[3.4]octane (CID 66343922) is 3-bromo-1-(2,3-difluorophenoxy)spiro[3.4]octane.
What is the SMILES notation for 3-bromo-1-(2,3-difluorophenoxy)spiro[3.4]octane?
The canonical SMILES for 3-bromo-1-(2,3-difluorophenoxy)spiro[3.4]octane is Fc1cccc(OC2CC(Br)C23CCCC3)c1F.
What is the InChIKey of 3-bromo-1-(2,3-difluorophenoxy)spiro[3.4]octane?
The InChIKey is ZNCFMVWOYGGRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF2O/c15-11-8-12(14(11)6-1-2-7-14)18-10-5-3-4-9(16)13(10)17/h3-5,11-12H,1-2,6-8H2.
What are the key properties of 3-bromo-1-(2,3-difluorophenoxy)spiro[3.4]octane?
3-bromo-1-(2,3-difluorophenoxy)spiro[3.4]octane has a molecular weight of 317.17 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2,3-difluorophenoxy)spiro[3.4]octane is sourced from PubChem (CID 66343922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).