2-[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]propan-2-ol;2,2,2-trifluoroacetic acid

C16H21ClF3NO4 — CID 126641963

IUPAC2-[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]propan-2-ol;2,2,2-trifluoroacetic acid
SMILESCC(C)(O)[C@H]1CN[C@@H](Cc2ccc(Cl)cc2)CO1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20ClNO2.C2HF3O2/c1-14(2,17)13-8-16-12(9-18-13)7-10-3-5-11(15)6-4-10;3-2(4,5)1(6)7/h3-6,12-13,16-17H,7-9H2,1-2H3;(H,6,7)/t12-,13+;/m0./s1
InChIKeyPMEIRBOZYDXMLT-JHEYCYPBSA-N
MW383.79 g/mol
LogP2.64
Rot. Bonds3

About 2-[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]propan-2-ol;2,2,2-trifluoroacetic acid

2-[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]propan-2-ol;2,2,2-trifluoroacetic acid (PubChem CID 126641963) has the molecular formula C16H21ClF3NO4 and a molecular weight of 383.79 g/mol. Its IUPAC name is 2-[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]propan-2-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]propan-2-ol;2,2,2-trifluoroacetic acid
PubChem CID126641963
Molecular FormulaC16H21ClF3NO4
Molecular Weight383.79 g/mol
Exact Mass383.11
IUPAC Name2-[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]propan-2-ol;2,2,2-trifluoroacetic acid
SMILESCC(C)(O)[C@H]1CN[C@@H](Cc2ccc(Cl)cc2)CO1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20ClNO2.C2HF3O2/c1-14(2,17)13-8-16-12(9-18-13)7-10-3-5-11(15)6-4-10;3-2(4,5)1(6)7/h3-6,12-13,16-17H,7-9H2,1-2H3;(H,6,7)/t12-,13+;/m0./s1
InChIKeyPMEIRBOZYDXMLT-JHEYCYPBSA-N
XLogP2.64
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.79
LogP ≤ 52.64
H-Bond Donors ≤ 53
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-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]propan-2-ol;2,2,2-trifluoroacetic acid (CID 126641963) is 2-[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]propan-2-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]propan-2-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]propan-2-ol;2,2,2-trifluoroacetic acid is CC(C)(O)[C@H]1CN[C@@H](Cc2ccc(Cl)cc2)CO1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]propan-2-ol;2,2,2-trifluoroacetic acid?
The InChIKey is PMEIRBOZYDXMLT-JHEYCYPBSA-N. The full InChI is InChI=1S/C14H20ClNO2.C2HF3O2/c1-14(2,17)13-8-16-12(9-18-13)7-10-3-5-11(15)6-4-10;3-2(4,5)1(6)7/h3-6,12-13,16-17H,7-9H2,1-2H3;(H,6,7)/t12-,13+;/m0./s1.
What are the key properties of 2-[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]propan-2-ol;2,2,2-trifluoroacetic acid?
2-[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]propan-2-ol;2,2,2-trifluoroacetic acid has a molecular weight of 383.79 g/mol, XLogP of 2.64, 3 rotatable bonds, 3 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-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 126641963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).