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

C10H14BrF3O — CID 66344874

IUPAC3-bromo-1-(2,2,2-trifluoroethoxy)spiro[3.4]octane
SMILESFC(F)(F)COC1CC(Br)C12CCCC2
InChIInChI=1S/C10H14BrF3O/c11-7-5-8(15-6-10(12,13)14)9(7)3-1-2-4-9/h7-8H,1-6H2
InChIKeyAKEAIDXISFHNFE-UHFFFAOYSA-N
MW287.12 g/mol
LogP3.66
Rot. Bonds2

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

3-bromo-1-(2,2,2-trifluoroethoxy)spiro[3.4]octane (PubChem CID 66344874) has the molecular formula C10H14BrF3O and a molecular weight of 287.12 g/mol. Its IUPAC name is 3-bromo-1-(2,2,2-trifluoroethoxy)spiro[3.4]octane.

Molecular Properties

Compound Name3-bromo-1-(2,2,2-trifluoroethoxy)spiro[3.4]octane
PubChem CID66344874
Molecular FormulaC10H14BrF3O
Molecular Weight287.12 g/mol
Exact Mass286.02
IUPAC Name3-bromo-1-(2,2,2-trifluoroethoxy)spiro[3.4]octane
SMILESFC(F)(F)COC1CC(Br)C12CCCC2
InChIInChI=1S/C10H14BrF3O/c11-7-5-8(15-6-10(12,13)14)9(7)3-1-2-4-9/h7-8H,1-6H2
InChIKeyAKEAIDXISFHNFE-UHFFFAOYSA-N
XLogP3.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.12
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(Bromomethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclopentane
CID 66047811
1-(Bromomethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclobutane
CID 66049312
1-(Bromomethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentane
CID 66049985
3-Bromo-1-(2,2,2-trifluoroethoxy)spiro[3.6]decane
CID 66345296
2-Bromo-1,1-diethyl-4-(2,2,2-trifluoroethoxy)cyclobutane
CID 66345297
2-Bromo-1-ethyl-1-methyl-4-(2,2,2-trifluoroethoxy)cyclobutane
CID 66345505
3-Bromo-1-(2,2,2-trifluoroethoxy)spiro[3.5]nonane
CID 66345506
3-Bromo-1-(1,1,1-trifluoropropan-2-yloxy)spiro[3.4]octane
CID 66358695
3-Bromo-1-(1,1,1-trifluoropropan-2-yloxy)spiro[3.6]decane
CID 66359097
2-Bromo-1,1-diethyl-4-(1,1,1-trifluoropropan-2-yloxy)cyclobutane
CID 66359098
2-Bromo-1-ethyl-1-methyl-4-(1,1,1-trifluoropropan-2-yloxy)cyclobutane
CID 66359301
3-Bromo-1-(1,1,1-trifluoropropan-2-yloxy)spiro[3.5]nonane
CID 66359302

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2,2,2-trifluoroethoxy)spiro[3.4]octane?
The IUPAC name of 3-bromo-1-(2,2,2-trifluoroethoxy)spiro[3.4]octane (CID 66344874) is 3-bromo-1-(2,2,2-trifluoroethoxy)spiro[3.4]octane.
What is the SMILES notation for 3-bromo-1-(2,2,2-trifluoroethoxy)spiro[3.4]octane?
The canonical SMILES for 3-bromo-1-(2,2,2-trifluoroethoxy)spiro[3.4]octane is FC(F)(F)COC1CC(Br)C12CCCC2.
What is the InChIKey of 3-bromo-1-(2,2,2-trifluoroethoxy)spiro[3.4]octane?
The InChIKey is AKEAIDXISFHNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrF3O/c11-7-5-8(15-6-10(12,13)14)9(7)3-1-2-4-9/h7-8H,1-6H2.
What are the key properties of 3-bromo-1-(2,2,2-trifluoroethoxy)spiro[3.4]octane?
3-bromo-1-(2,2,2-trifluoroethoxy)spiro[3.4]octane has a molecular weight of 287.12 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2,2,2-trifluoroethoxy)spiro[3.4]octane is sourced from PubChem (CID 66344874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).