7,7-difluoro-2-azaspiro[3.5]nonane-3-carboxylic acid;2,2,2-trifluoroacetic acid

C11H14F5NO4 — CID 170915326

IUPAC7,7-difluoro-2-azaspiro[3.5]nonane-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1NCC12CCC(F)(F)CC2
InChIInChI=1S/C9H13F2NO2.C2HF3O2/c10-9(11)3-1-8(2-4-9)5-12-6(8)7(13)14;3-2(4,5)1(6)7/h6,12H,1-5H2,(H,13,14);(H,6,7)
InChIKeyDCCSXCOHNIUTHR-UHFFFAOYSA-N
MW319.23 g/mol
LogP1.87
Rot. Bonds1

About 7,7-difluoro-2-azaspiro[3.5]nonane-3-carboxylic acid;2,2,2-trifluoroacetic acid

7,7-difluoro-2-azaspiro[3.5]nonane-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 170915326) has the molecular formula C11H14F5NO4 and a molecular weight of 319.23 g/mol. Its IUPAC name is 7,7-difluoro-2-azaspiro[3.5]nonane-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7,7-difluoro-2-azaspiro[3.5]nonane-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID170915326
Molecular FormulaC11H14F5NO4
Molecular Weight319.23 g/mol
Exact Mass319.08
IUPAC Name7,7-difluoro-2-azaspiro[3.5]nonane-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1NCC12CCC(F)(F)CC2
InChIInChI=1S/C9H13F2NO2.C2HF3O2/c10-9(11)3-1-8(2-4-9)5-12-6(8)7(13)14;3-2(4,5)1(6)7/h6,12H,1-5H2,(H,13,14);(H,6,7)
InChIKeyDCCSXCOHNIUTHR-UHFFFAOYSA-N
XLogP1.87
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.23
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7,7-difluoro-2-azaspiro[3.5]nonane-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 7,7-difluoro-2-azaspiro[3.5]nonane-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 170915326) is 7,7-difluoro-2-azaspiro[3.5]nonane-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7,7-difluoro-2-azaspiro[3.5]nonane-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7,7-difluoro-2-azaspiro[3.5]nonane-3-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)C1NCC12CCC(F)(F)CC2.
What is the InChIKey of 7,7-difluoro-2-azaspiro[3.5]nonane-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is DCCSXCOHNIUTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO2.C2HF3O2/c10-9(11)3-1-8(2-4-9)5-12-6(8)7(13)14;3-2(4,5)1(6)7/h6,12H,1-5H2,(H,13,14);(H,6,7).
What are the key properties of 7,7-difluoro-2-azaspiro[3.5]nonane-3-carboxylic acid;2,2,2-trifluoroacetic acid?
7,7-difluoro-2-azaspiro[3.5]nonane-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 319.23 g/mol, XLogP of 1.87, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-difluoro-2-azaspiro[3.5]nonane-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170915326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).