1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-3-methoxypropan-2-amine;bis(2,2,2-trifluoroacetic acid)

C22H30F6N2O5 — CID 122573461

IUPAC1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-3-methoxypropan-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCOCC(N)CC1CCN(C2Cc3ccccc3C2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O.2C2HF3O2/c1-21-13-17(19)10-14-6-8-20(9-7-14)18-11-15-4-2-3-5-16(15)12-18;2*3-2(4,5)1(6)7/h2-5,14,17-18H,6-13,19H2,1H3;2*(H,6,7)
InChIKeyZXIGKHKKGHIVBB-UHFFFAOYSA-N
MW516.48 g/mol
LogP3.50
Rot. Bonds5

About 1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-3-methoxypropan-2-amine;bis(2,2,2-trifluoroacetic acid)

1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-3-methoxypropan-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 122573461) has the molecular formula C22H30F6N2O5 and a molecular weight of 516.48 g/mol. Its IUPAC name is 1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-3-methoxypropan-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-3-methoxypropan-2-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID122573461
Molecular FormulaC22H30F6N2O5
Molecular Weight516.48 g/mol
Exact Mass516.21
IUPAC Name1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-3-methoxypropan-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCOCC(N)CC1CCN(C2Cc3ccccc3C2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O.2C2HF3O2/c1-21-13-17(19)10-14-6-8-20(9-7-14)18-11-15-4-2-3-5-16(15)12-18;2*3-2(4,5)1(6)7/h2-5,14,17-18H,6-13,19H2,1H3;2*(H,6,7)
InChIKeyZXIGKHKKGHIVBB-UHFFFAOYSA-N
XLogP3.50
TPSA113.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.48
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-3-methoxypropan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 122573470
N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-2-methoxyethanamine;2,2,2-trifluoroacetic acid
CID 134364394
N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl]-2-methoxyethanamine;2,2,2-trifluoroacetic acid
CID 134364405
N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine;tris(2,2,2-trifluoroacetic acid)
CID 161708785
2-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl-(2-methoxyethyl)amino]acetic acid
CID 72842300
1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-3-methoxypropan-2-amine
CID 122573462
1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-3-methoxypropan-2-amine
CID 122573471

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-3-methoxypropan-2-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-3-methoxypropan-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 122573461) is 1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-3-methoxypropan-2-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-3-methoxypropan-2-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-3-methoxypropan-2-amine;bis(2,2,2-trifluoroacetic acid) is COCC(N)CC1CCN(C2Cc3ccccc3C2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-3-methoxypropan-2-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ZXIGKHKKGHIVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O.2C2HF3O2/c1-21-13-17(19)10-14-6-8-20(9-7-14)18-11-15-4-2-3-5-16(15)12-18;2*3-2(4,5)1(6)7/h2-5,14,17-18H,6-13,19H2,1H3;2*(H,6,7).
What are the key properties of 1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-3-methoxypropan-2-amine;bis(2,2,2-trifluoroacetic acid)?
1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-3-methoxypropan-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 516.48 g/mol, XLogP of 3.50, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-3-methoxypropan-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 122573461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).