(1R)-1-(4-chlorophenyl)-2,2,2-trifluoro-N-methylethanamine;1-(2-methoxyethyl)-5-sulfanylpyridin-2-one

C17H20ClF3N2O2S — CID 172614733

IUPAC(1R)-1-(4-chlorophenyl)-2,2,2-trifluoro-N-methylethanamine;1-(2-methoxyethyl)-5-sulfanylpyridin-2-one
SMILESCN[C@H](c1ccc(Cl)cc1)C(F)(F)F.COCCn1cc(S)ccc1=O
InChIInChI=1S/C9H9ClF3N.C8H11NO2S/c1-14-8(9(11,12)13)6-2-4-7(10)5-3-6;1-11-5-4-9-6-7(12)2-3-8(9)10/h2-5,8,14H,1H3;2-3,6,12H,4-5H2,1H3/t8-;/m1./s1
InChIKeyZFGYODBSWMDZCT-DDWIOCJRSA-N
MW408.87 g/mol
LogP3.95
Rot. Bonds5

About (1R)-1-(4-chlorophenyl)-2,2,2-trifluoro-N-methylethanamine;1-(2-methoxyethyl)-5-sulfanylpyridin-2-one

(1R)-1-(4-chlorophenyl)-2,2,2-trifluoro-N-methylethanamine;1-(2-methoxyethyl)-5-sulfanylpyridin-2-one (PubChem CID 172614733) has the molecular formula C17H20ClF3N2O2S and a molecular weight of 408.87 g/mol. Its IUPAC name is (1R)-1-(4-chlorophenyl)-2,2,2-trifluoro-N-methylethanamine;1-(2-methoxyethyl)-5-sulfanylpyridin-2-one.

Molecular Properties

Compound Name(1R)-1-(4-chlorophenyl)-2,2,2-trifluoro-N-methylethanamine;1-(2-methoxyethyl)-5-sulfanylpyridin-2-one
PubChem CID172614733
Molecular FormulaC17H20ClF3N2O2S
Molecular Weight408.87 g/mol
Exact Mass408.09
IUPAC Name(1R)-1-(4-chlorophenyl)-2,2,2-trifluoro-N-methylethanamine;1-(2-methoxyethyl)-5-sulfanylpyridin-2-one
SMILESCN[C@H](c1ccc(Cl)cc1)C(F)(F)F.COCCn1cc(S)ccc1=O
InChIInChI=1S/C9H9ClF3N.C8H11NO2S/c1-14-8(9(11,12)13)6-2-4-7(10)5-3-6;1-11-5-4-9-6-7(12)2-3-8(9)10/h2-5,8,14H,1H3;2-3,6,12H,4-5H2,1H3/t8-;/m1./s1
InChIKeyZFGYODBSWMDZCT-DDWIOCJRSA-N
XLogP3.95
TPSA43.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.87
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-chlorophenyl)-2,2,2-trifluoro-N-methylethanamine;1-(2-methoxyethyl)-5-sulfanylpyridin-2-one?
The IUPAC name of (1R)-1-(4-chlorophenyl)-2,2,2-trifluoro-N-methylethanamine;1-(2-methoxyethyl)-5-sulfanylpyridin-2-one (CID 172614733) is (1R)-1-(4-chlorophenyl)-2,2,2-trifluoro-N-methylethanamine;1-(2-methoxyethyl)-5-sulfanylpyridin-2-one.
What is the SMILES notation for (1R)-1-(4-chlorophenyl)-2,2,2-trifluoro-N-methylethanamine;1-(2-methoxyethyl)-5-sulfanylpyridin-2-one?
The canonical SMILES for (1R)-1-(4-chlorophenyl)-2,2,2-trifluoro-N-methylethanamine;1-(2-methoxyethyl)-5-sulfanylpyridin-2-one is CN[C@H](c1ccc(Cl)cc1)C(F)(F)F.COCCn1cc(S)ccc1=O.
What is the InChIKey of (1R)-1-(4-chlorophenyl)-2,2,2-trifluoro-N-methylethanamine;1-(2-methoxyethyl)-5-sulfanylpyridin-2-one?
The InChIKey is ZFGYODBSWMDZCT-DDWIOCJRSA-N. The full InChI is InChI=1S/C9H9ClF3N.C8H11NO2S/c1-14-8(9(11,12)13)6-2-4-7(10)5-3-6;1-11-5-4-9-6-7(12)2-3-8(9)10/h2-5,8,14H,1H3;2-3,6,12H,4-5H2,1H3/t8-;/m1./s1.
What are the key properties of (1R)-1-(4-chlorophenyl)-2,2,2-trifluoro-N-methylethanamine;1-(2-methoxyethyl)-5-sulfanylpyridin-2-one?
(1R)-1-(4-chlorophenyl)-2,2,2-trifluoro-N-methylethanamine;1-(2-methoxyethyl)-5-sulfanylpyridin-2-one has a molecular weight of 408.87 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-chlorophenyl)-2,2,2-trifluoro-N-methylethanamine;1-(2-methoxyethyl)-5-sulfanylpyridin-2-one is sourced from PubChem (CID 172614733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).