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

C12H20F3NO — CID 82794663

IUPAC3-(4,4,4-trifluorobutoxy)spiro[3.4]octan-1-amine
SMILESNC1CC(OCCCC(F)(F)F)C12CCCC2
InChIInChI=1S/C12H20F3NO/c13-12(14,15)6-3-7-17-10-8-9(16)11(10)4-1-2-5-11/h9-10H,1-8,16H2
InChIKeyBXDZOTZHAXBDMU-UHFFFAOYSA-N
MW251.29 g/mol
LogP3.01
Rot. Bonds4

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

3-(4,4,4-trifluorobutoxy)spiro[3.4]octan-1-amine (PubChem CID 82794663) has the molecular formula C12H20F3NO and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-(4,4,4-trifluorobutoxy)spiro[3.4]octan-1-amine.

Molecular Properties

Compound Name3-(4,4,4-trifluorobutoxy)spiro[3.4]octan-1-amine
PubChem CID82794663
Molecular FormulaC12H20F3NO
Molecular Weight251.29 g/mol
Exact Mass251.15
IUPAC Name3-(4,4,4-trifluorobutoxy)spiro[3.4]octan-1-amine
SMILESNC1CC(OCCCC(F)(F)F)C12CCCC2
InChIInChI=1S/C12H20F3NO/c13-12(14,15)6-3-7-17-10-8-9(16)11(10)4-1-2-5-11/h9-10H,1-8,16H2
InChIKeyBXDZOTZHAXBDMU-UHFFFAOYSA-N
XLogP3.01
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4,4,4-trifluorobutoxy)spiro[3.4]octan-1-amine?
The IUPAC name of 3-(4,4,4-trifluorobutoxy)spiro[3.4]octan-1-amine (CID 82794663) is 3-(4,4,4-trifluorobutoxy)spiro[3.4]octan-1-amine.
What is the SMILES notation for 3-(4,4,4-trifluorobutoxy)spiro[3.4]octan-1-amine?
The canonical SMILES for 3-(4,4,4-trifluorobutoxy)spiro[3.4]octan-1-amine is NC1CC(OCCCC(F)(F)F)C12CCCC2.
What is the InChIKey of 3-(4,4,4-trifluorobutoxy)spiro[3.4]octan-1-amine?
The InChIKey is BXDZOTZHAXBDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO/c13-12(14,15)6-3-7-17-10-8-9(16)11(10)4-1-2-5-11/h9-10H,1-8,16H2.
What are the key properties of 3-(4,4,4-trifluorobutoxy)spiro[3.4]octan-1-amine?
3-(4,4,4-trifluorobutoxy)spiro[3.4]octan-1-amine has a molecular weight of 251.29 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,4-trifluorobutoxy)spiro[3.4]octan-1-amine is sourced from PubChem (CID 82794663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).