1-[2-(3,4-dichlorophenyl)imino-1,3-thiazinan-3-yl]-2-(2,2,2-trifluoroethoxy)ethanone

C14H13Cl2F3N2O2S — CID 55755225

IUPAC1-[2-(3,4-dichlorophenyl)imino-1,3-thiazinan-3-yl]-2-(2,2,2-trifluoroethoxy)ethanone
SMILESO=C(COCC(F)(F)F)N1CCCS/C1=N\c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H13Cl2F3N2O2S/c15-10-3-2-9(6-11(10)16)20-13-21(4-1-5-24-13)12(22)7-23-8-14(17,18)19/h2-3,6H,1,4-5,7-8H2/b20-13-
InChIKeyRJVIFIGZPKRHCR-MOSHPQCFSA-N
MW401.24 g/mol
LogP4.53
Rot. Bonds4

About 1-[2-(3,4-dichlorophenyl)imino-1,3-thiazinan-3-yl]-2-(2,2,2-trifluoroethoxy)ethanone

1-[2-(3,4-dichlorophenyl)imino-1,3-thiazinan-3-yl]-2-(2,2,2-trifluoroethoxy)ethanone (PubChem CID 55755225) has the molecular formula C14H13Cl2F3N2O2S and a molecular weight of 401.24 g/mol. Its IUPAC name is 1-[2-(3,4-dichlorophenyl)imino-1,3-thiazinan-3-yl]-2-(2,2,2-trifluoroethoxy)ethanone.

Molecular Properties

Compound Name1-[2-(3,4-dichlorophenyl)imino-1,3-thiazinan-3-yl]-2-(2,2,2-trifluoroethoxy)ethanone
PubChem CID55755225
Molecular FormulaC14H13Cl2F3N2O2S
Molecular Weight401.24 g/mol
Exact Mass400.00
IUPAC Name1-[2-(3,4-dichlorophenyl)imino-1,3-thiazinan-3-yl]-2-(2,2,2-trifluoroethoxy)ethanone
SMILESO=C(COCC(F)(F)F)N1CCCS/C1=N\c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H13Cl2F3N2O2S/c15-10-3-2-9(6-11(10)16)20-13-21(4-1-5-24-13)12(22)7-23-8-14(17,18)19/h2-3,6H,1,4-5,7-8H2/b20-13-
InChIKeyRJVIFIGZPKRHCR-MOSHPQCFSA-N
XLogP4.53
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.24
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dichlorophenyl)imino-1,3-thiazinan-3-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The IUPAC name of 1-[2-(3,4-dichlorophenyl)imino-1,3-thiazinan-3-yl]-2-(2,2,2-trifluoroethoxy)ethanone (CID 55755225) is 1-[2-(3,4-dichlorophenyl)imino-1,3-thiazinan-3-yl]-2-(2,2,2-trifluoroethoxy)ethanone.
What is the SMILES notation for 1-[2-(3,4-dichlorophenyl)imino-1,3-thiazinan-3-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The canonical SMILES for 1-[2-(3,4-dichlorophenyl)imino-1,3-thiazinan-3-yl]-2-(2,2,2-trifluoroethoxy)ethanone is O=C(COCC(F)(F)F)N1CCCS/C1=N\c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[2-(3,4-dichlorophenyl)imino-1,3-thiazinan-3-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The InChIKey is RJVIFIGZPKRHCR-MOSHPQCFSA-N. The full InChI is InChI=1S/C14H13Cl2F3N2O2S/c15-10-3-2-9(6-11(10)16)20-13-21(4-1-5-24-13)12(22)7-23-8-14(17,18)19/h2-3,6H,1,4-5,7-8H2/b20-13-.
What are the key properties of 1-[2-(3,4-dichlorophenyl)imino-1,3-thiazinan-3-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
1-[2-(3,4-dichlorophenyl)imino-1,3-thiazinan-3-yl]-2-(2,2,2-trifluoroethoxy)ethanone has a molecular weight of 401.24 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dichlorophenyl)imino-1,3-thiazinan-3-yl]-2-(2,2,2-trifluoroethoxy)ethanone is sourced from PubChem (CID 55755225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).