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

C23H31F7N2O5 — CID 154887222

IUPAC4-[2-[1-[2-(3-fluorophenyl)ethyl]piperidin-2-yl]ethyl]morpholine;bis(2,2,2-trifluoroacetic acid)
SMILESFc1cccc(CCN2CCCCC2CCN2CCOCC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29FN2O.2C2HF3O2/c20-18-5-3-4-17(16-18)7-11-22-9-2-1-6-19(22)8-10-21-12-14-23-15-13-21;2*3-2(4,5)1(6)7/h3-5,16,19H,1-2,6-15H2;2*(H,6,7)
InChIKeySGYYFNVFYRWIEE-UHFFFAOYSA-N
MW548.50 g/mol
LogP4.21
Rot. Bonds6

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

4-[2-[1-[2-(3-fluorophenyl)ethyl]piperidin-2-yl]ethyl]morpholine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154887222) has the molecular formula C23H31F7N2O5 and a molecular weight of 548.50 g/mol. Its IUPAC name is 4-[2-[1-[2-(3-fluorophenyl)ethyl]piperidin-2-yl]ethyl]morpholine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[2-[1-[2-(3-fluorophenyl)ethyl]piperidin-2-yl]ethyl]morpholine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154887222
Molecular FormulaC23H31F7N2O5
Molecular Weight548.50 g/mol
Exact Mass548.21
IUPAC Name4-[2-[1-[2-(3-fluorophenyl)ethyl]piperidin-2-yl]ethyl]morpholine;bis(2,2,2-trifluoroacetic acid)
SMILESFc1cccc(CCN2CCCCC2CCN2CCOCC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29FN2O.2C2HF3O2/c20-18-5-3-4-17(16-18)7-11-22-9-2-1-6-19(22)8-10-21-12-14-23-15-13-21;2*3-2(4,5)1(6)7/h3-5,16,19H,1-2,6-15H2;2*(H,6,7)
InChIKeySGYYFNVFYRWIEE-UHFFFAOYSA-N
XLogP4.21
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.50
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-(2-Phenylethyl)-4-piperidinyl]morpholine
CID 2053553
1-[4-[(4-Fluorophenyl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118743487
1-[1-[(4-Fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]propan-1-one;2,2,2-trifluoroacetic acid
CID 118745125
1-[1-[(4-Fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid
CID 118745127
1-[1-[(4-Fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid
CID 118745128
1-(1-Ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-2-phenylethanone;2,2,2-trifluoroacetic acid
CID 118745147
1-[1-[(4-Fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid
CID 118745151
1-[1-[(4-Fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118745445
1-(4-Phenylbutyl)piperidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 88031241
2-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]morpholine-4-carboxylic acid
CID 88965160
[1-(Morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl-propan-2-ylcarbamic acid
CID 89709719
1-Benzyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 121350397

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[2-(3-fluorophenyl)ethyl]piperidin-2-yl]ethyl]morpholine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[2-[1-[2-(3-fluorophenyl)ethyl]piperidin-2-yl]ethyl]morpholine;bis(2,2,2-trifluoroacetic acid) (CID 154887222) is 4-[2-[1-[2-(3-fluorophenyl)ethyl]piperidin-2-yl]ethyl]morpholine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[2-[1-[2-(3-fluorophenyl)ethyl]piperidin-2-yl]ethyl]morpholine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[2-[1-[2-(3-fluorophenyl)ethyl]piperidin-2-yl]ethyl]morpholine;bis(2,2,2-trifluoroacetic acid) is Fc1cccc(CCN2CCCCC2CCN2CCOCC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[2-[1-[2-(3-fluorophenyl)ethyl]piperidin-2-yl]ethyl]morpholine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SGYYFNVFYRWIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN2O.2C2HF3O2/c20-18-5-3-4-17(16-18)7-11-22-9-2-1-6-19(22)8-10-21-12-14-23-15-13-21;2*3-2(4,5)1(6)7/h3-5,16,19H,1-2,6-15H2;2*(H,6,7).
What are the key properties of 4-[2-[1-[2-(3-fluorophenyl)ethyl]piperidin-2-yl]ethyl]morpholine;bis(2,2,2-trifluoroacetic acid)?
4-[2-[1-[2-(3-fluorophenyl)ethyl]piperidin-2-yl]ethyl]morpholine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 548.50 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[2-(3-fluorophenyl)ethyl]piperidin-2-yl]ethyl]morpholine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154887222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).