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

C22H30F6N2O5 — CID 155829097

IUPACN,N-dimethyl-2-[2-[(2-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccccc1CN1CC2(C1)OCCC2CCN(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O.2C2HF3O2/c1-15-6-4-5-7-16(15)12-20-13-18(14-20)17(9-11-21-18)8-10-19(2)3;2*3-2(4,5)1(6)7/h4-7,17H,8-14H2,1-3H3;2*(H,6,7)
InChIKeyHOUPKRQWZFPBHC-UHFFFAOYSA-N
MW516.48 g/mol
LogP3.80
Rot. Bonds5

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

N,N-dimethyl-2-[2-[(2-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155829097) has the molecular formula C22H30F6N2O5 and a molecular weight of 516.48 g/mol. Its IUPAC name is N,N-dimethyl-2-[2-[(2-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN,N-dimethyl-2-[2-[(2-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155829097
Molecular FormulaC22H30F6N2O5
Molecular Weight516.48 g/mol
Exact Mass516.21
IUPAC NameN,N-dimethyl-2-[2-[(2-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccccc1CN1CC2(C1)OCCC2CCN(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O.2C2HF3O2/c1-15-6-4-5-7-16(15)12-20-13-18(14-20)17(9-11-21-18)8-10-19(2)3;2*3-2(4,5)1(6)7/h4-7,17H,8-14H2,1-3H3;2*(H,6,7)
InChIKeyHOUPKRQWZFPBHC-UHFFFAOYSA-N
XLogP3.80
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.48
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[2-[(2-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N,N-dimethyl-2-[2-[(2-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethanamine;bis(2,2,2-trifluoroacetic acid) (CID 155829097) is N,N-dimethyl-2-[2-[(2-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N,N-dimethyl-2-[2-[(2-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N,N-dimethyl-2-[2-[(2-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethanamine;bis(2,2,2-trifluoroacetic acid) is Cc1ccccc1CN1CC2(C1)OCCC2CCN(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-2-[2-[(2-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HOUPKRQWZFPBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O.2C2HF3O2/c1-15-6-4-5-7-16(15)12-20-13-18(14-20)17(9-11-21-18)8-10-19(2)3;2*3-2(4,5)1(6)7/h4-7,17H,8-14H2,1-3H3;2*(H,6,7).
What are the key properties of N,N-dimethyl-2-[2-[(2-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethanamine;bis(2,2,2-trifluoroacetic acid)?
N,N-dimethyl-2-[2-[(2-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 516.48 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[2-[(2-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155829097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).