[1-[5-[(4-chlorophenyl)methyl]morpholin-2-yl]-2,2,2-trifluoroethoxy]-phenoxymethanethione

C20H19ClF3NO3S — CID 155577109

IUPAC[1-[5-[(4-chlorophenyl)methyl]morpholin-2-yl]-2,2,2-trifluoroethoxy]-phenoxymethanethione
SMILESFC(F)(F)C(OC(=S)Oc1ccccc1)C1CNC(Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C20H19ClF3NO3S/c21-14-8-6-13(7-9-14)10-15-12-26-17(11-25-15)18(20(22,23)24)28-19(29)27-16-4-2-1-3-5-16/h1-9,15,17-18,25H,10-12H2
InChIKeyDVHPTBNPFUMFHA-UHFFFAOYSA-N
MW445.89 g/mol
LogP4.55
Rot. Bonds5

About [1-[5-[(4-chlorophenyl)methyl]morpholin-2-yl]-2,2,2-trifluoroethoxy]-phenoxymethanethione

[1-[5-[(4-chlorophenyl)methyl]morpholin-2-yl]-2,2,2-trifluoroethoxy]-phenoxymethanethione (PubChem CID 155577109) has the molecular formula C20H19ClF3NO3S and a molecular weight of 445.89 g/mol. Its IUPAC name is [1-[5-[(4-chlorophenyl)methyl]morpholin-2-yl]-2,2,2-trifluoroethoxy]-phenoxymethanethione.

Molecular Properties

Compound Name[1-[5-[(4-chlorophenyl)methyl]morpholin-2-yl]-2,2,2-trifluoroethoxy]-phenoxymethanethione
PubChem CID155577109
Molecular FormulaC20H19ClF3NO3S
Molecular Weight445.89 g/mol
Exact Mass445.07
IUPAC Name[1-[5-[(4-chlorophenyl)methyl]morpholin-2-yl]-2,2,2-trifluoroethoxy]-phenoxymethanethione
SMILESFC(F)(F)C(OC(=S)Oc1ccccc1)C1CNC(Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C20H19ClF3NO3S/c21-14-8-6-13(7-9-14)10-15-12-26-17(11-25-15)18(20(22,23)24)28-19(29)27-16-4-2-1-3-5-16/h1-9,15,17-18,25H,10-12H2
InChIKeyDVHPTBNPFUMFHA-UHFFFAOYSA-N
XLogP4.55
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.89
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[5-[(4-chlorophenyl)methyl]morpholin-2-yl]-2,2,2-trifluoroethoxy]-phenoxymethanethione?
The IUPAC name of [1-[5-[(4-chlorophenyl)methyl]morpholin-2-yl]-2,2,2-trifluoroethoxy]-phenoxymethanethione (CID 155577109) is [1-[5-[(4-chlorophenyl)methyl]morpholin-2-yl]-2,2,2-trifluoroethoxy]-phenoxymethanethione.
What is the SMILES notation for [1-[5-[(4-chlorophenyl)methyl]morpholin-2-yl]-2,2,2-trifluoroethoxy]-phenoxymethanethione?
The canonical SMILES for [1-[5-[(4-chlorophenyl)methyl]morpholin-2-yl]-2,2,2-trifluoroethoxy]-phenoxymethanethione is FC(F)(F)C(OC(=S)Oc1ccccc1)C1CNC(Cc2ccc(Cl)cc2)CO1.
What is the InChIKey of [1-[5-[(4-chlorophenyl)methyl]morpholin-2-yl]-2,2,2-trifluoroethoxy]-phenoxymethanethione?
The InChIKey is DVHPTBNPFUMFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3NO3S/c21-14-8-6-13(7-9-14)10-15-12-26-17(11-25-15)18(20(22,23)24)28-19(29)27-16-4-2-1-3-5-16/h1-9,15,17-18,25H,10-12H2.
What are the key properties of [1-[5-[(4-chlorophenyl)methyl]morpholin-2-yl]-2,2,2-trifluoroethoxy]-phenoxymethanethione?
[1-[5-[(4-chlorophenyl)methyl]morpholin-2-yl]-2,2,2-trifluoroethoxy]-phenoxymethanethione has a molecular weight of 445.89 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[(4-chlorophenyl)methyl]morpholin-2-yl]-2,2,2-trifluoroethoxy]-phenoxymethanethione is sourced from PubChem (CID 155577109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).