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

C11H16BrF3O — CID 66358695

IUPAC3-bromo-1-(1,1,1-trifluoropropan-2-yloxy)spiro[3.4]octane
SMILESCC(OC1CC(Br)C12CCCC2)C(F)(F)F
InChIInChI=1S/C11H16BrF3O/c1-7(11(13,14)15)16-9-6-8(12)10(9)4-2-3-5-10/h7-9H,2-6H2,1H3
InChIKeyNFDJVZGPVXCLAU-UHFFFAOYSA-N
MW301.15 g/mol
LogP4.05
Rot. Bonds2

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

3-bromo-1-(1,1,1-trifluoropropan-2-yloxy)spiro[3.4]octane (PubChem CID 66358695) has the molecular formula C11H16BrF3O and a molecular weight of 301.15 g/mol. Its IUPAC name is 3-bromo-1-(1,1,1-trifluoropropan-2-yloxy)spiro[3.4]octane.

Molecular Properties

Compound Name3-bromo-1-(1,1,1-trifluoropropan-2-yloxy)spiro[3.4]octane
PubChem CID66358695
Molecular FormulaC11H16BrF3O
Molecular Weight301.15 g/mol
Exact Mass300.03
IUPAC Name3-bromo-1-(1,1,1-trifluoropropan-2-yloxy)spiro[3.4]octane
SMILESCC(OC1CC(Br)C12CCCC2)C(F)(F)F
InChIInChI=1S/C11H16BrF3O/c1-7(11(13,14)15)16-9-6-8(12)10(9)4-2-3-5-10/h7-9H,2-6H2,1H3
InChIKeyNFDJVZGPVXCLAU-UHFFFAOYSA-N
XLogP4.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.15
LogP ≤ 54.05
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

6-Bromo-4,4-dimethyl-1-(2,2,2-trifluoroethoxy)heptane
CID 64717066
1-(Bromomethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclopentane
CID 66047811
1-(Bromomethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclobutane
CID 66049312
4-(Bromomethyl)-4-ethyl-1-(2,2,2-trifluoroethoxy)octane
CID 66049788
1-(Bromomethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentane
CID 66049985
1-(Bromomethyl)-1-(1,1,1-trifluoropropan-2-yloxymethyl)cyclopentane
CID 66276747
3-Bromo-1-(2,2,2-trifluoroethoxy)spiro[3.4]octane
CID 66344874
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[3.6]decane
CID 66359097

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(1,1,1-trifluoropropan-2-yloxy)spiro[3.4]octane?
The IUPAC name of 3-bromo-1-(1,1,1-trifluoropropan-2-yloxy)spiro[3.4]octane (CID 66358695) is 3-bromo-1-(1,1,1-trifluoropropan-2-yloxy)spiro[3.4]octane.
What is the SMILES notation for 3-bromo-1-(1,1,1-trifluoropropan-2-yloxy)spiro[3.4]octane?
The canonical SMILES for 3-bromo-1-(1,1,1-trifluoropropan-2-yloxy)spiro[3.4]octane is CC(OC1CC(Br)C12CCCC2)C(F)(F)F.
What is the InChIKey of 3-bromo-1-(1,1,1-trifluoropropan-2-yloxy)spiro[3.4]octane?
The InChIKey is NFDJVZGPVXCLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrF3O/c1-7(11(13,14)15)16-9-6-8(12)10(9)4-2-3-5-10/h7-9H,2-6H2,1H3.
What are the key properties of 3-bromo-1-(1,1,1-trifluoropropan-2-yloxy)spiro[3.4]octane?
3-bromo-1-(1,1,1-trifluoropropan-2-yloxy)spiro[3.4]octane has a molecular weight of 301.15 g/mol, XLogP of 4.05, 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[3.4]octane is sourced from PubChem (CID 66358695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).