1-(4,4,4-trifluorobutoxy)spiro[3.4]octan-3-one

C12H17F3O2 — CID 82794271

IUPAC1-(4,4,4-trifluorobutoxy)spiro[3.4]octan-3-one
SMILESO=C1CC(OCCCC(F)(F)F)C12CCCC2
InChIInChI=1S/C12H17F3O2/c13-12(14,15)6-3-7-17-10-8-9(16)11(10)4-1-2-5-11/h10H,1-8H2
InChIKeyLVHBXLWYQDPHCJ-UHFFFAOYSA-N
MW250.26 g/mol
LogP3.25
Rot. Bonds4

About 1-(4,4,4-trifluorobutoxy)spiro[3.4]octan-3-one

1-(4,4,4-trifluorobutoxy)spiro[3.4]octan-3-one (PubChem CID 82794271) has the molecular formula C12H17F3O2 and a molecular weight of 250.26 g/mol. Its IUPAC name is 1-(4,4,4-trifluorobutoxy)spiro[3.4]octan-3-one.

Molecular Properties

Compound Name1-(4,4,4-trifluorobutoxy)spiro[3.4]octan-3-one
PubChem CID82794271
Molecular FormulaC12H17F3O2
Molecular Weight250.26 g/mol
Exact Mass250.12
IUPAC Name1-(4,4,4-trifluorobutoxy)spiro[3.4]octan-3-one
SMILESO=C1CC(OCCCC(F)(F)F)C12CCCC2
InChIInChI=1S/C12H17F3O2/c13-12(14,15)6-3-7-17-10-8-9(16)11(10)4-1-2-5-11/h10H,1-8H2
InChIKeyLVHBXLWYQDPHCJ-UHFFFAOYSA-N
XLogP3.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Ethoxyspiro[3.4]octan-1-one
CID 53621925
3-(5,5-Difluorooxan-2-yl)-3-methylbutan-2-one
CID 89694475
2-(5,5-Difluorooxan-2-yl)-2-methylpentan-3-one
CID 130457263
Ethyl 3-ethoxy-3-[1-(trifluoromethyl)cyclopentyl]propanoate
CID 149953650
1-(2,2,2-Trifluoroethoxy)spiro[3.6]decan-3-one
CID 66366391
1-(2,2,2-Trifluoroethoxy)spiro[3.4]octan-3-one
CID 66366592
1-(2,2,2-Trifluoroethoxy)spiro[3.5]nonan-3-one
CID 66366798
1-(1,1,1-Trifluoropropan-2-yloxy)spiro[3.6]decan-3-one
CID 66367069
1-(1,1,1-Trifluoropropan-2-yloxy)spiro[3.4]octan-3-one
CID 66367070
2,2-Diethyl-3-(1,1,1-trifluoropropan-2-yloxy)cyclobutan-1-one
CID 66367273
1-(1,1,1-Trifluoropropan-2-yloxy)spiro[3.5]nonan-3-one
CID 66367274
3-(2,2-Difluoroethoxy)-2,2-diethylcyclobutan-1-one
CID 82009913

Frequently Asked Questions

What is the IUPAC name of 1-(4,4,4-trifluorobutoxy)spiro[3.4]octan-3-one?
The IUPAC name of 1-(4,4,4-trifluorobutoxy)spiro[3.4]octan-3-one (CID 82794271) is 1-(4,4,4-trifluorobutoxy)spiro[3.4]octan-3-one.
What is the SMILES notation for 1-(4,4,4-trifluorobutoxy)spiro[3.4]octan-3-one?
The canonical SMILES for 1-(4,4,4-trifluorobutoxy)spiro[3.4]octan-3-one is O=C1CC(OCCCC(F)(F)F)C12CCCC2.
What is the InChIKey of 1-(4,4,4-trifluorobutoxy)spiro[3.4]octan-3-one?
The InChIKey is LVHBXLWYQDPHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3O2/c13-12(14,15)6-3-7-17-10-8-9(16)11(10)4-1-2-5-11/h10H,1-8H2.
What are the key properties of 1-(4,4,4-trifluorobutoxy)spiro[3.4]octan-3-one?
1-(4,4,4-trifluorobutoxy)spiro[3.4]octan-3-one has a molecular weight of 250.26 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4,4-trifluorobutoxy)spiro[3.4]octan-3-one is sourced from PubChem (CID 82794271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).