3-bromo-1-(1,1,1-trifluoropropan-2-yloxy)spiro[3.5]nonane

C12H18BrF3O — CID 66359302

IUPAC3-bromo-1-(1,1,1-trifluoropropan-2-yloxy)spiro[3.5]nonane
SMILESCC(OC1CC(Br)C12CCCCC2)C(F)(F)F
InChIInChI=1S/C12H18BrF3O/c1-8(12(14,15)16)17-10-7-9(13)11(10)5-3-2-4-6-11/h8-10H,2-7H2,1H3
InChIKeyKDJHRKLUPQAYOH-UHFFFAOYSA-N
MW315.17 g/mol
LogP4.44
Rot. Bonds2

About 3-bromo-1-(1,1,1-trifluoropropan-2-yloxy)spiro[3.5]nonane

3-bromo-1-(1,1,1-trifluoropropan-2-yloxy)spiro[3.5]nonane (PubChem CID 66359302) has the molecular formula C12H18BrF3O and a molecular weight of 315.17 g/mol. Its IUPAC name is 3-bromo-1-(1,1,1-trifluoropropan-2-yloxy)spiro[3.5]nonane.

Molecular Properties

Compound Name3-bromo-1-(1,1,1-trifluoropropan-2-yloxy)spiro[3.5]nonane
PubChem CID66359302
Molecular FormulaC12H18BrF3O
Molecular Weight315.17 g/mol
Exact Mass314.05
IUPAC Name3-bromo-1-(1,1,1-trifluoropropan-2-yloxy)spiro[3.5]nonane
SMILESCC(OC1CC(Br)C12CCCCC2)C(F)(F)F
InChIInChI=1S/C12H18BrF3O/c1-8(12(14,15)16)17-10-7-9(13)11(10)5-3-2-4-6-11/h8-10H,2-7H2,1H3
InChIKeyKDJHRKLUPQAYOH-UHFFFAOYSA-N
XLogP4.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
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-(1,1,1-trifluoropropan-2-yloxy)spiro[3.5]nonane?
The IUPAC name of 3-bromo-1-(1,1,1-trifluoropropan-2-yloxy)spiro[3.5]nonane (CID 66359302) is 3-bromo-1-(1,1,1-trifluoropropan-2-yloxy)spiro[3.5]nonane.
What is the SMILES notation for 3-bromo-1-(1,1,1-trifluoropropan-2-yloxy)spiro[3.5]nonane?
The canonical SMILES for 3-bromo-1-(1,1,1-trifluoropropan-2-yloxy)spiro[3.5]nonane is CC(OC1CC(Br)C12CCCCC2)C(F)(F)F.
What is the InChIKey of 3-bromo-1-(1,1,1-trifluoropropan-2-yloxy)spiro[3.5]nonane?
The InChIKey is KDJHRKLUPQAYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrF3O/c1-8(12(14,15)16)17-10-7-9(13)11(10)5-3-2-4-6-11/h8-10H,2-7H2,1H3.
What are the key properties of 3-bromo-1-(1,1,1-trifluoropropan-2-yloxy)spiro[3.5]nonane?
3-bromo-1-(1,1,1-trifluoropropan-2-yloxy)spiro[3.5]nonane has a molecular weight of 315.17 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-(1,1,1-trifluoropropan-2-yloxy)spiro[3.5]nonane is sourced from PubChem (CID 66359302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).