2-[2-[(2-chlorophenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)

C21H27ClF6N2O5 — CID 155845737

IUPAC2-[2-[(2-chlorophenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCC1CCOC12CN(Cc1ccccc1Cl)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25ClN2O.2C2HF3O2/c1-19(2)9-7-15-8-10-21-17(15)12-20(13-17)11-14-5-3-4-6-16(14)18;2*3-2(4,5)1(6)7/h3-6,15H,7-13H2,1-2H3;2*(H,6,7)
InChIKeyLUEOHBCXCPRYAM-UHFFFAOYSA-N
MW536.90 g/mol
LogP4.15
Rot. Bonds5

About 2-[2-[(2-chlorophenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)

2-[2-[(2-chlorophenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155845737) has the molecular formula C21H27ClF6N2O5 and a molecular weight of 536.90 g/mol. Its IUPAC name is 2-[2-[(2-chlorophenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[2-[(2-chlorophenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155845737
Molecular FormulaC21H27ClF6N2O5
Molecular Weight536.90 g/mol
Exact Mass536.15
IUPAC Name2-[2-[(2-chlorophenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCC1CCOC12CN(Cc1ccccc1Cl)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25ClN2O.2C2HF3O2/c1-19(2)9-7-15-8-10-21-17(15)12-20(13-17)11-14-5-3-4-6-16(14)18;2*3-2(4,5)1(6)7/h3-6,15H,7-13H2,1-2H3;2*(H,6,7)
InChIKeyLUEOHBCXCPRYAM-UHFFFAOYSA-N
XLogP4.15
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.90
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-chlorophenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[2-[(2-chlorophenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid) (CID 155845737) is 2-[2-[(2-chlorophenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[2-[(2-chlorophenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[2-[(2-chlorophenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid) is CN(C)CCC1CCOC12CN(Cc1ccccc1Cl)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[2-[(2-chlorophenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LUEOHBCXCPRYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O.2C2HF3O2/c1-19(2)9-7-15-8-10-21-17(15)12-20(13-17)11-14-5-3-4-6-16(14)18;2*3-2(4,5)1(6)7/h3-6,15H,7-13H2,1-2H3;2*(H,6,7).
What are the key properties of 2-[2-[(2-chlorophenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)?
2-[2-[(2-chlorophenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 536.90 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-chlorophenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155845737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).