3-bromo-1-(1,1,1-trifluoropropan-2-yloxy)spiro[3.6]decane

C13H20BrF3O — CID 66359097

IUPAC3-bromo-1-(1,1,1-trifluoropropan-2-yloxy)spiro[3.6]decane
SMILESCC(OC1CC(Br)C12CCCCCC2)C(F)(F)F
InChIInChI=1S/C13H20BrF3O/c1-9(13(15,16)17)18-11-8-10(14)12(11)6-4-2-3-5-7-12/h9-11H,2-8H2,1H3
InChIKeyBEZBGNTXDTYMAI-UHFFFAOYSA-N
MW329.20 g/mol
LogP4.83
Rot. Bonds2

About 3-bromo-1-(1,1,1-trifluoropropan-2-yloxy)spiro[3.6]decane

3-bromo-1-(1,1,1-trifluoropropan-2-yloxy)spiro[3.6]decane (PubChem CID 66359097) has the molecular formula C13H20BrF3O and a molecular weight of 329.20 g/mol. Its IUPAC name is 3-bromo-1-(1,1,1-trifluoropropan-2-yloxy)spiro[3.6]decane.

Molecular Properties

Compound Name3-bromo-1-(1,1,1-trifluoropropan-2-yloxy)spiro[3.6]decane
PubChem CID66359097
Molecular FormulaC13H20BrF3O
Molecular Weight329.20 g/mol
Exact Mass328.06
IUPAC Name3-bromo-1-(1,1,1-trifluoropropan-2-yloxy)spiro[3.6]decane
SMILESCC(OC1CC(Br)C12CCCCCC2)C(F)(F)F
InChIInChI=1S/C13H20BrF3O/c1-9(13(15,16)17)18-11-8-10(14)12(11)6-4-2-3-5-7-12/h9-11H,2-8H2,1H3
InChIKeyBEZBGNTXDTYMAI-UHFFFAOYSA-N
XLogP4.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 54.83
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-(1,1,1-trifluoropropan-2-yloxy)spiro[3.6]decane?
The IUPAC name of 3-bromo-1-(1,1,1-trifluoropropan-2-yloxy)spiro[3.6]decane (CID 66359097) is 3-bromo-1-(1,1,1-trifluoropropan-2-yloxy)spiro[3.6]decane.
What is the SMILES notation for 3-bromo-1-(1,1,1-trifluoropropan-2-yloxy)spiro[3.6]decane?
The canonical SMILES for 3-bromo-1-(1,1,1-trifluoropropan-2-yloxy)spiro[3.6]decane is CC(OC1CC(Br)C12CCCCCC2)C(F)(F)F.
What is the InChIKey of 3-bromo-1-(1,1,1-trifluoropropan-2-yloxy)spiro[3.6]decane?
The InChIKey is BEZBGNTXDTYMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrF3O/c1-9(13(15,16)17)18-11-8-10(14)12(11)6-4-2-3-5-7-12/h9-11H,2-8H2,1H3.
What are the key properties of 3-bromo-1-(1,1,1-trifluoropropan-2-yloxy)spiro[3.6]decane?
3-bromo-1-(1,1,1-trifluoropropan-2-yloxy)spiro[3.6]decane has a molecular weight of 329.20 g/mol, XLogP of 4.83, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(1,1,1-trifluoropropan-2-yloxy)spiro[3.6]decane is sourced from PubChem (CID 66359097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).