3-[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]pentan-3-yl 2,2,2-trifluoroacetate

C18H23ClF3NO3 — CID 163211280

IUPAC3-[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]pentan-3-yl 2,2,2-trifluoroacetate
SMILESCCC(CC)(OC(=O)C(F)(F)F)[C@H]1CN[C@@H](Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C18H23ClF3NO3/c1-3-17(4-2,26-16(24)18(20,21)22)15-10-23-14(11-25-15)9-12-5-7-13(19)8-6-12/h5-8,14-15,23H,3-4,9-11H2,1-2H3/t14-,15+/m0/s1
InChIKeyNVDHVYKRHTYUAB-LSDHHAIUSA-N
MW393.83 g/mol
LogP3.90
Rot. Bonds6

About 3-[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]pentan-3-yl 2,2,2-trifluoroacetate

3-[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]pentan-3-yl 2,2,2-trifluoroacetate (PubChem CID 163211280) has the molecular formula C18H23ClF3NO3 and a molecular weight of 393.83 g/mol. Its IUPAC name is 3-[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]pentan-3-yl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]pentan-3-yl 2,2,2-trifluoroacetate
PubChem CID163211280
Molecular FormulaC18H23ClF3NO3
Molecular Weight393.83 g/mol
Exact Mass393.13
IUPAC Name3-[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]pentan-3-yl 2,2,2-trifluoroacetate
SMILESCCC(CC)(OC(=O)C(F)(F)F)[C@H]1CN[C@@H](Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C18H23ClF3NO3/c1-3-17(4-2,26-16(24)18(20,21)22)15-10-23-14(11-25-15)9-12-5-7-13(19)8-6-12/h5-8,14-15,23H,3-4,9-11H2,1-2H3/t14-,15+/m0/s1
InChIKeyNVDHVYKRHTYUAB-LSDHHAIUSA-N
XLogP3.90
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]pentan-3-yl 2,2,2-trifluoroacetate?
The IUPAC name of 3-[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]pentan-3-yl 2,2,2-trifluoroacetate (CID 163211280) is 3-[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]pentan-3-yl 2,2,2-trifluoroacetate.
What is the SMILES notation for 3-[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]pentan-3-yl 2,2,2-trifluoroacetate?
The canonical SMILES for 3-[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]pentan-3-yl 2,2,2-trifluoroacetate is CCC(CC)(OC(=O)C(F)(F)F)[C@H]1CN[C@@H](Cc2ccc(Cl)cc2)CO1.
What is the InChIKey of 3-[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]pentan-3-yl 2,2,2-trifluoroacetate?
The InChIKey is NVDHVYKRHTYUAB-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H23ClF3NO3/c1-3-17(4-2,26-16(24)18(20,21)22)15-10-23-14(11-25-15)9-12-5-7-13(19)8-6-12/h5-8,14-15,23H,3-4,9-11H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of 3-[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]pentan-3-yl 2,2,2-trifluoroacetate?
3-[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]pentan-3-yl 2,2,2-trifluoroacetate has a molecular weight of 393.83 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]pentan-3-yl 2,2,2-trifluoroacetate is sourced from PubChem (CID 163211280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).