2-(6,6-difluoro-2-phenyl-2,9-diazaspiro[4.5]decan-9-yl)acetic acid;bis(2,2,2-trifluoroacetic acid)

C20H22F8N2O6 — CID 118745785

IUPAC2-(6,6-difluoro-2-phenyl-2,9-diazaspiro[4.5]decan-9-yl)acetic acid;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)CN1CCC(F)(F)C2(CCN(c3ccccc3)C2)C1
InChIInChI=1S/C16H20F2N2O2.2C2HF3O2/c17-16(18)7-8-19(10-14(21)22)11-15(16)6-9-20(12-15)13-4-2-1-3-5-13;2*3-2(4,5)1(6)7/h1-5H,6-12H2,(H,21,22);2*(H,6,7)
InChIKeyJAHCYXLSESSPJM-UHFFFAOYSA-N
MW538.39 g/mol
LogP3.58
Rot. Bonds3

About 2-(6,6-difluoro-2-phenyl-2,9-diazaspiro[4.5]decan-9-yl)acetic acid;bis(2,2,2-trifluoroacetic acid)

2-(6,6-difluoro-2-phenyl-2,9-diazaspiro[4.5]decan-9-yl)acetic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745785) has the molecular formula C20H22F8N2O6 and a molecular weight of 538.39 g/mol. Its IUPAC name is 2-(6,6-difluoro-2-phenyl-2,9-diazaspiro[4.5]decan-9-yl)acetic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(6,6-difluoro-2-phenyl-2,9-diazaspiro[4.5]decan-9-yl)acetic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745785
Molecular FormulaC20H22F8N2O6
Molecular Weight538.39 g/mol
Exact Mass538.14
IUPAC Name2-(6,6-difluoro-2-phenyl-2,9-diazaspiro[4.5]decan-9-yl)acetic acid;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)CN1CCC(F)(F)C2(CCN(c3ccccc3)C2)C1
InChIInChI=1S/C16H20F2N2O2.2C2HF3O2/c17-16(18)7-8-19(10-14(21)22)11-15(16)6-9-20(12-15)13-4-2-1-3-5-13;2*3-2(4,5)1(6)7/h1-5H,6-12H2,(H,21,22);2*(H,6,7)
InChIKeyJAHCYXLSESSPJM-UHFFFAOYSA-N
XLogP3.58
TPSA118.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.39
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-(6,6-difluoro-2-phenyl-2,9-diazaspiro[4.5]decan-9-yl)acetic acid;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(6,6-difluoro-2-phenyl-2,9-diazaspiro[4.5]decan-9-yl)acetic acid;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(6,6-difluoro-2-phenyl-2,9-diazaspiro[4.5]decan-9-yl)acetic acid;bis(2,2,2-trifluoroacetic acid) (CID 118745785) is 2-(6,6-difluoro-2-phenyl-2,9-diazaspiro[4.5]decan-9-yl)acetic acid;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(6,6-difluoro-2-phenyl-2,9-diazaspiro[4.5]decan-9-yl)acetic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(6,6-difluoro-2-phenyl-2,9-diazaspiro[4.5]decan-9-yl)acetic acid;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)CN1CCC(F)(F)C2(CCN(c3ccccc3)C2)C1.
What is the InChIKey of 2-(6,6-difluoro-2-phenyl-2,9-diazaspiro[4.5]decan-9-yl)acetic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is JAHCYXLSESSPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N2O2.2C2HF3O2/c17-16(18)7-8-19(10-14(21)22)11-15(16)6-9-20(12-15)13-4-2-1-3-5-13;2*3-2(4,5)1(6)7/h1-5H,6-12H2,(H,21,22);2*(H,6,7).
What are the key properties of 2-(6,6-difluoro-2-phenyl-2,9-diazaspiro[4.5]decan-9-yl)acetic acid;bis(2,2,2-trifluoroacetic acid)?
2-(6,6-difluoro-2-phenyl-2,9-diazaspiro[4.5]decan-9-yl)acetic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 538.39 g/mol, XLogP of 3.58, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,6-difluoro-2-phenyl-2,9-diazaspiro[4.5]decan-9-yl)acetic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).