4-[1-[2-(3-methylphenoxy)ethyl]piperidin-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid)

C22H30F6N2O6 — CID 154886949

IUPAC4-[1-[2-(3-methylphenoxy)ethyl]piperidin-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cccc(OCCN2CCC(N3CCOCC3)CC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O2.2C2HF3O2/c1-16-3-2-4-18(15-16)22-14-9-19-7-5-17(6-8-19)20-10-12-21-13-11-20;2*3-2(4,5)1(6)7/h2-4,15,17H,5-14H2,1H3;2*(H,6,7)
InChIKeyBVUBVQNOSIGXIR-UHFFFAOYSA-N
MW532.48 g/mol
LogP3.44
Rot. Bonds5

About 4-[1-[2-(3-methylphenoxy)ethyl]piperidin-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid)

4-[1-[2-(3-methylphenoxy)ethyl]piperidin-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154886949) has the molecular formula C22H30F6N2O6 and a molecular weight of 532.48 g/mol. Its IUPAC name is 4-[1-[2-(3-methylphenoxy)ethyl]piperidin-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[1-[2-(3-methylphenoxy)ethyl]piperidin-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154886949
Molecular FormulaC22H30F6N2O6
Molecular Weight532.48 g/mol
Exact Mass532.20
IUPAC Name4-[1-[2-(3-methylphenoxy)ethyl]piperidin-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cccc(OCCN2CCC(N3CCOCC3)CC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O2.2C2HF3O2/c1-16-3-2-4-18(15-16)22-14-9-19-7-5-17(6-8-19)20-10-12-21-13-11-20;2*3-2(4,5)1(6)7/h2-4,15,17H,5-14H2,1H3;2*(H,6,7)
InChIKeyBVUBVQNOSIGXIR-UHFFFAOYSA-N
XLogP3.44
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.48
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethane;4-[2-(3-methylphenoxy)ethyl]morpholine
CID 143019407
1-[3-(3-methylphenoxy)propyl]piperidine-4-carboxylic acid
CID 43441464
2-[1-[2-(3-methylphenoxy)ethyl]pyrrolidin-2-yl]pyridine;2,2,2-trifluoroacetic acid
CID 154887531
3-(3-methylphenoxy)-1-morpholin-4-ylpropan-1-one
CID 60635766
1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-4-[2-(3-methylphenoxy)ethyl]piperazine
CID 56822381
[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]-phenylmethanone
CID 110638188
2-[2-(3-methylphenoxy)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 49235633
1-[3-(3-methylphenoxy)propyl]piperidin-4-ol
CID 39352208
1-[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]-2-phenoxyethanone
CID 110638206
4-[2-[3-[[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]methyl]phenoxy]ethyl]morpholine
CID 99926332
2-[1-[2-(3-methylphenoxy)ethyl]azetidin-3-yl]propanoic acid
CID 116684269
4-[2-(4-methylphenoxy)ethyl]morpholine;oxalic acid
CID 44827969

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(3-methylphenoxy)ethyl]piperidin-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[1-[2-(3-methylphenoxy)ethyl]piperidin-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid) (CID 154886949) is 4-[1-[2-(3-methylphenoxy)ethyl]piperidin-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[1-[2-(3-methylphenoxy)ethyl]piperidin-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[1-[2-(3-methylphenoxy)ethyl]piperidin-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid) is Cc1cccc(OCCN2CCC(N3CCOCC3)CC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[1-[2-(3-methylphenoxy)ethyl]piperidin-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BVUBVQNOSIGXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2.2C2HF3O2/c1-16-3-2-4-18(15-16)22-14-9-19-7-5-17(6-8-19)20-10-12-21-13-11-20;2*3-2(4,5)1(6)7/h2-4,15,17H,5-14H2,1H3;2*(H,6,7).
What are the key properties of 4-[1-[2-(3-methylphenoxy)ethyl]piperidin-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid)?
4-[1-[2-(3-methylphenoxy)ethyl]piperidin-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 532.48 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(3-methylphenoxy)ethyl]piperidin-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154886949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).