2-[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]propan-2-yl 2,2,2-trifluoroacetate

C16H19ClF3NO3 — CID 126641966

IUPAC2-[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]propan-2-yl 2,2,2-trifluoroacetate
SMILESCC(C)(OC(=O)C(F)(F)F)[C@H]1CN[C@@H](Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C16H19ClF3NO3/c1-15(2,24-14(22)16(18,19)20)13-8-21-12(9-23-13)7-10-3-5-11(17)6-4-10/h3-6,12-13,21H,7-9H2,1-2H3/t12-,13+/m0/s1
InChIKeyFRBRYLCNWMDRIR-QWHCGFSZSA-N
MW365.78 g/mol
LogP3.12
Rot. Bonds4

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

2-[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]propan-2-yl 2,2,2-trifluoroacetate (PubChem CID 126641966) has the molecular formula C16H19ClF3NO3 and a molecular weight of 365.78 g/mol. Its IUPAC name is 2-[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]propan-2-yl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]propan-2-yl 2,2,2-trifluoroacetate
PubChem CID126641966
Molecular FormulaC16H19ClF3NO3
Molecular Weight365.78 g/mol
Exact Mass365.10
IUPAC Name2-[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]propan-2-yl 2,2,2-trifluoroacetate
SMILESCC(C)(OC(=O)C(F)(F)F)[C@H]1CN[C@@H](Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C16H19ClF3NO3/c1-15(2,24-14(22)16(18,19)20)13-8-21-12(9-23-13)7-10-3-5-11(17)6-4-10/h3-6,12-13,21H,7-9H2,1-2H3/t12-,13+/m0/s1
InChIKeyFRBRYLCNWMDRIR-QWHCGFSZSA-N
XLogP3.12
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.78
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]propan-2-yl 2,2,2-trifluoroacetate?
The IUPAC name of 2-[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]propan-2-yl 2,2,2-trifluoroacetate (CID 126641966) is 2-[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]propan-2-yl 2,2,2-trifluoroacetate.
What is the SMILES notation for 2-[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]propan-2-yl 2,2,2-trifluoroacetate?
The canonical SMILES for 2-[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]propan-2-yl 2,2,2-trifluoroacetate is CC(C)(OC(=O)C(F)(F)F)[C@H]1CN[C@@H](Cc2ccc(Cl)cc2)CO1.
What is the InChIKey of 2-[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]propan-2-yl 2,2,2-trifluoroacetate?
The InChIKey is FRBRYLCNWMDRIR-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H19ClF3NO3/c1-15(2,24-14(22)16(18,19)20)13-8-21-12(9-23-13)7-10-3-5-11(17)6-4-10/h3-6,12-13,21H,7-9H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of 2-[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]propan-2-yl 2,2,2-trifluoroacetate?
2-[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]propan-2-yl 2,2,2-trifluoroacetate has a molecular weight of 365.78 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]propan-2-yl 2,2,2-trifluoroacetate is sourced from PubChem (CID 126641966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).