N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-2-methoxyethanamine;bis(2,2,2-trifluoroacetic acid)

C22H30F6N2O5 — CID 134364394

IUPACN-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-2-methoxyethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCNCC1CCCN(C2Cc3ccccc3C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O.2C2HF3O2/c1-21-10-8-19-13-15-5-4-9-20(14-15)18-11-16-6-2-3-7-17(16)12-18;2*3-2(4,5)1(6)7/h2-3,6-7,15,18-19H,4-5,8-14H2,1H3;2*(H,6,7)
InChIKeyVLCPBDHIGIFCIG-UHFFFAOYSA-N
MW516.48 g/mol
LogP3.37
Rot. Bonds6

About N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-2-methoxyethanamine;bis(2,2,2-trifluoroacetic acid)

N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-2-methoxyethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 134364394) has the molecular formula C22H30F6N2O5 and a molecular weight of 516.48 g/mol. Its IUPAC name is N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-2-methoxyethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-2-methoxyethanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID134364394
Molecular FormulaC22H30F6N2O5
Molecular Weight516.48 g/mol
Exact Mass516.21
IUPAC NameN-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-2-methoxyethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCNCC1CCCN(C2Cc3ccccc3C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O.2C2HF3O2/c1-21-10-8-19-13-15-5-4-9-20(14-15)18-11-16-6-2-3-7-17(16)12-18;2*3-2(4,5)1(6)7/h2-3,6-7,15,18-19H,4-5,8-14H2,1H3;2*(H,6,7)
InChIKeyVLCPBDHIGIFCIG-UHFFFAOYSA-N
XLogP3.37
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.48
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-2-methoxyethanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-2-methoxyethanamine;bis(2,2,2-trifluoroacetic acid) (CID 134364394) is N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-2-methoxyethanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-2-methoxyethanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-2-methoxyethanamine;bis(2,2,2-trifluoroacetic acid) is COCCNCC1CCCN(C2Cc3ccccc3C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-2-methoxyethanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VLCPBDHIGIFCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O.2C2HF3O2/c1-21-10-8-19-13-15-5-4-9-20(14-15)18-11-16-6-2-3-7-17(16)12-18;2*3-2(4,5)1(6)7/h2-3,6-7,15,18-19H,4-5,8-14H2,1H3;2*(H,6,7).
What are the key properties of N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-2-methoxyethanamine;bis(2,2,2-trifluoroacetic acid)?
N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-2-methoxyethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 516.48 g/mol, XLogP of 3.37, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-2-methoxyethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 134364394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).