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

C23H32F6N2O5 — CID 155824847

IUPAC2-[2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(C)c(CN2CC3(C2)OCCC3CCN(C)C)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N2O.2C2HF3O2/c1-15-5-6-16(2)17(11-15)12-21-13-19(14-21)18(8-10-22-19)7-9-20(3)4;2*3-2(4,5)1(6)7/h5-6,11,18H,7-10,12-14H2,1-4H3;2*(H,6,7)
InChIKeyDSABDPWFXPMOLT-UHFFFAOYSA-N
MW530.51 g/mol
LogP4.11
Rot. Bonds5

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

2-[2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155824847) has the molecular formula C23H32F6N2O5 and a molecular weight of 530.51 g/mol. Its IUPAC name is 2-[2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155824847
Molecular FormulaC23H32F6N2O5
Molecular Weight530.51 g/mol
Exact Mass530.22
IUPAC Name2-[2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(C)c(CN2CC3(C2)OCCC3CCN(C)C)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N2O.2C2HF3O2/c1-15-5-6-16(2)17(11-15)12-21-13-19(14-21)18(8-10-22-19)7-9-20(3)4;2*3-2(4,5)1(6)7/h5-6,11,18H,7-10,12-14H2,1-4H3;2*(H,6,7)
InChIKeyDSABDPWFXPMOLT-UHFFFAOYSA-N
XLogP4.11
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.51
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]-N,N-dimethylethanamine;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-[2-[(2,5-dimethylphenyl)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-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid) (CID 155824847) is 2-[2-[(2,5-dimethylphenyl)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-[(2,5-dimethylphenyl)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-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(C)c(CN2CC3(C2)OCCC3CCN(C)C)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DSABDPWFXPMOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O.2C2HF3O2/c1-15-5-6-16(2)17(11-15)12-21-13-19(14-21)18(8-10-22-19)7-9-20(3)4;2*3-2(4,5)1(6)7/h5-6,11,18H,7-10,12-14H2,1-4H3;2*(H,6,7).
What are the key properties of 2-[2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)?
2-[2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 530.51 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155824847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).