2-[1-(dimethylamino)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethanol;bis(2,2,2-trifluoroacetic acid)

C22H30F6N2O5 — CID 118745800

IUPAC2-[1-(dimethylamino)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc2c(c1)C(N(C)C)CC21CCN(CCO)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O.2C2HF3O2/c1-14-4-5-16-15(12-14)17(19(2)3)13-18(16)6-8-20(9-7-18)10-11-21;2*3-2(4,5)1(6)7/h4-5,12,17,21H,6-11,13H2,1-3H3;2*(H,6,7)
InChIKeyBIFXKYIAJROQEK-UHFFFAOYSA-N
MW516.48 g/mol
LogP3.59
Rot. Bonds3

About 2-[1-(dimethylamino)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethanol;bis(2,2,2-trifluoroacetic acid)

2-[1-(dimethylamino)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethanol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745800) has the molecular formula C22H30F6N2O5 and a molecular weight of 516.48 g/mol. Its IUPAC name is 2-[1-(dimethylamino)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethanol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[1-(dimethylamino)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745800
Molecular FormulaC22H30F6N2O5
Molecular Weight516.48 g/mol
Exact Mass516.21
IUPAC Name2-[1-(dimethylamino)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc2c(c1)C(N(C)C)CC21CCN(CCO)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O.2C2HF3O2/c1-14-4-5-16-15(12-14)17(19(2)3)13-18(16)6-8-20(9-7-18)10-11-21;2*3-2(4,5)1(6)7/h4-5,12,17,21H,6-11,13H2,1-3H3;2*(H,6,7)
InChIKeyBIFXKYIAJROQEK-UHFFFAOYSA-N
XLogP3.59
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.48
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(dimethylamino)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethanol;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[1-(dimethylamino)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethanol;bis(2,2,2-trifluoroacetic acid) (CID 118745800) is 2-[1-(dimethylamino)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethanol;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[1-(dimethylamino)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethanol;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[1-(dimethylamino)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethanol;bis(2,2,2-trifluoroacetic acid) is Cc1ccc2c(c1)C(N(C)C)CC21CCN(CCO)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[1-(dimethylamino)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethanol;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BIFXKYIAJROQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O.2C2HF3O2/c1-14-4-5-16-15(12-14)17(19(2)3)13-18(16)6-8-20(9-7-18)10-11-21;2*3-2(4,5)1(6)7/h4-5,12,17,21H,6-11,13H2,1-3H3;2*(H,6,7).
What are the key properties of 2-[1-(dimethylamino)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethanol;bis(2,2,2-trifluoroacetic acid)?
2-[1-(dimethylamino)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethanol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 516.48 g/mol, XLogP of 3.59, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(dimethylamino)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethanol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).