7-(4,4,4-trifluorobutoxy)-1,4-dioxaspiro[4.5]decan-8-amine

C12H20F3NO3 — CID 82789250

IUPAC7-(4,4,4-trifluorobutoxy)-1,4-dioxaspiro[4.5]decan-8-amine
SMILESNC1CCC2(CC1OCCCC(F)(F)F)OCCO2
InChIInChI=1S/C12H20F3NO3/c13-12(14,15)3-1-5-17-10-8-11(4-2-9(10)16)18-6-7-19-11/h9-10H,1-8,16H2
InChIKeyDVQDLJPRPYQQAQ-UHFFFAOYSA-N
MW283.29 g/mol
LogP1.97
Rot. Bonds4

About 7-(4,4,4-trifluorobutoxy)-1,4-dioxaspiro[4.5]decan-8-amine

7-(4,4,4-trifluorobutoxy)-1,4-dioxaspiro[4.5]decan-8-amine (PubChem CID 82789250) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 7-(4,4,4-trifluorobutoxy)-1,4-dioxaspiro[4.5]decan-8-amine.

Molecular Properties

Compound Name7-(4,4,4-trifluorobutoxy)-1,4-dioxaspiro[4.5]decan-8-amine
PubChem CID82789250
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Name7-(4,4,4-trifluorobutoxy)-1,4-dioxaspiro[4.5]decan-8-amine
SMILESNC1CCC2(CC1OCCCC(F)(F)F)OCCO2
InChIInChI=1S/C12H20F3NO3/c13-12(14,15)3-1-5-17-10-8-11(4-2-9(10)16)18-6-7-19-11/h9-10H,1-8,16H2
InChIKeyDVQDLJPRPYQQAQ-UHFFFAOYSA-N
XLogP1.97
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 7-(4,4,4-trifluorobutoxy)-1,4-dioxaspiro[4.5]decan-8-amine?
The IUPAC name of 7-(4,4,4-trifluorobutoxy)-1,4-dioxaspiro[4.5]decan-8-amine (CID 82789250) is 7-(4,4,4-trifluorobutoxy)-1,4-dioxaspiro[4.5]decan-8-amine.
What is the SMILES notation for 7-(4,4,4-trifluorobutoxy)-1,4-dioxaspiro[4.5]decan-8-amine?
The canonical SMILES for 7-(4,4,4-trifluorobutoxy)-1,4-dioxaspiro[4.5]decan-8-amine is NC1CCC2(CC1OCCCC(F)(F)F)OCCO2.
What is the InChIKey of 7-(4,4,4-trifluorobutoxy)-1,4-dioxaspiro[4.5]decan-8-amine?
The InChIKey is DVQDLJPRPYQQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO3/c13-12(14,15)3-1-5-17-10-8-11(4-2-9(10)16)18-6-7-19-11/h9-10H,1-8,16H2.
What are the key properties of 7-(4,4,4-trifluorobutoxy)-1,4-dioxaspiro[4.5]decan-8-amine?
7-(4,4,4-trifluorobutoxy)-1,4-dioxaspiro[4.5]decan-8-amine has a molecular weight of 283.29 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4,4,4-trifluorobutoxy)-1,4-dioxaspiro[4.5]decan-8-amine is sourced from PubChem (CID 82789250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).