[1-[(5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-2,2,2-trifluoroethyl] 2,2,2-trifluoroacetate

C15H14ClF6NO3 — CID 163211294

IUPAC[1-[(5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-2,2,2-trifluoroethyl] 2,2,2-trifluoroacetate
SMILESO=C(OC(C1CN[C@@H](Cc2ccc(Cl)cc2)CO1)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H14ClF6NO3/c16-9-3-1-8(2-4-9)5-10-7-25-11(6-23-10)12(14(17,18)19)26-13(24)15(20,21)22/h1-4,10-12,23H,5-7H2/t10-,11?,12?/m0/s1
InChIKeyJJTNSHFIBZQNLC-UNXYVOJBSA-N
MW405.72 g/mol
LogP3.28
Rot. Bonds4

About [1-[(5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-2,2,2-trifluoroethyl] 2,2,2-trifluoroacetate

[1-[(5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-2,2,2-trifluoroethyl] 2,2,2-trifluoroacetate (PubChem CID 163211294) has the molecular formula C15H14ClF6NO3 and a molecular weight of 405.72 g/mol. Its IUPAC name is [1-[(5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-2,2,2-trifluoroethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-[(5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-2,2,2-trifluoroethyl] 2,2,2-trifluoroacetate
PubChem CID163211294
Molecular FormulaC15H14ClF6NO3
Molecular Weight405.72 g/mol
Exact Mass405.06
IUPAC Name[1-[(5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-2,2,2-trifluoroethyl] 2,2,2-trifluoroacetate
SMILESO=C(OC(C1CN[C@@H](Cc2ccc(Cl)cc2)CO1)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H14ClF6NO3/c16-9-3-1-8(2-4-9)5-10-7-25-11(6-23-10)12(14(17,18)19)26-13(24)15(20,21)22/h1-4,10-12,23H,5-7H2/t10-,11?,12?/m0/s1
InChIKeyJJTNSHFIBZQNLC-UNXYVOJBSA-N
XLogP3.28
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.72
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [1-[(5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-2,2,2-trifluoroethyl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

2-(3-chloro-4-fluorophenyl)-1-(1,4-dioxan-2-yl)-N-methylethanamine
CID 103043343
(2S,5S)-5-(4-Chlorobenzyl)-2-methylmorpholine
CID 95447087
1,1,1,3,3,3-Hexafluoropropan-2-yl 1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate
CID 89677476
[(5S)-5-[(4-chlorophenyl)methyl]-3-methyl-1-piperidin-4-ylpyrrolidin-3-yl] 2,2-difluoroacetate
CID 126641921
2-[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]propan-2-ol;2,2,2-trifluoroacetic acid
CID 126641963
2-[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]propan-2-yl 2,2,2-trifluoroacetate
CID 126641966
2-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-piperidin-4-ylmorpholin-2-yl]propan-2-ol;2,2,2-trifluoroacetic acid
CID 126642060
2-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-piperidin-4-ylmorpholin-2-yl]propan-2-yl 2,2,2-trifluoroacetate
CID 126642063
(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)-4-piperidin-4-ylmorpholine;2,2,2-trifluoroacetic acid
CID 126642231
[(5S)-5-[(4-chlorophenyl)methyl]-3-methylpyrrolidin-3-yl] 2,2,2-trifluoroacetate
CID 126642308
[4-[(4-Chloro-2-fluorophenyl)methyl]piperidin-4-yl] 2,2,2-trifluoroacetate
CID 141389818
5-[(4-Chlorophenyl)methyl]-2-(1-fluoroethyl)morpholine
CID 155576993

Frequently Asked Questions

What is the IUPAC name of [1-[(5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-2,2,2-trifluoroethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-[(5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-2,2,2-trifluoroethyl] 2,2,2-trifluoroacetate (CID 163211294) is [1-[(5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-2,2,2-trifluoroethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-[(5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-2,2,2-trifluoroethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-[(5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-2,2,2-trifluoroethyl] 2,2,2-trifluoroacetate is O=C(OC(C1CN[C@@H](Cc2ccc(Cl)cc2)CO1)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [1-[(5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-2,2,2-trifluoroethyl] 2,2,2-trifluoroacetate?
The InChIKey is JJTNSHFIBZQNLC-UNXYVOJBSA-N. The full InChI is InChI=1S/C15H14ClF6NO3/c16-9-3-1-8(2-4-9)5-10-7-25-11(6-23-10)12(14(17,18)19)26-13(24)15(20,21)22/h1-4,10-12,23H,5-7H2/t10-,11?,12?/m0/s1.
What are the key properties of [1-[(5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-2,2,2-trifluoroethyl] 2,2,2-trifluoroacetate?
[1-[(5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-2,2,2-trifluoroethyl] 2,2,2-trifluoroacetate has a molecular weight of 405.72 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-2,2,2-trifluoroethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 163211294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).