S-[[2-(trifluoromethyl)phenyl]methyl] 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]ethanethioate

C15H10Cl2F4N2O2S — CID 167082556

IUPACS-[[2-(trifluoromethyl)phenyl]methyl] 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]ethanethioate
SMILESNc1c(Cl)c(F)nc(OCC(=O)SCc2ccccc2C(F)(F)F)c1Cl
InChIInChI=1S/C15H10Cl2F4N2O2S/c16-10-12(22)11(17)14(23-13(10)18)25-5-9(24)26-6-7-3-1-2-4-8(7)15(19,20)21/h1-4H,5-6H2,(H2,22,23)
InChIKeyOGRQBZAHNRXHQH-UHFFFAOYSA-N
MW429.22 g/mol
LogP4.97
Rot. Bonds5

About S-[[2-(trifluoromethyl)phenyl]methyl] 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]ethanethioate

S-[[2-(trifluoromethyl)phenyl]methyl] 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]ethanethioate (PubChem CID 167082556) has the molecular formula C15H10Cl2F4N2O2S and a molecular weight of 429.22 g/mol. Its IUPAC name is S-[[2-(trifluoromethyl)phenyl]methyl] 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]ethanethioate.

Molecular Properties

Compound NameS-[[2-(trifluoromethyl)phenyl]methyl] 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]ethanethioate
PubChem CID167082556
Molecular FormulaC15H10Cl2F4N2O2S
Molecular Weight429.22 g/mol
Exact Mass427.98
IUPAC NameS-[[2-(trifluoromethyl)phenyl]methyl] 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]ethanethioate
SMILESNc1c(Cl)c(F)nc(OCC(=O)SCc2ccccc2C(F)(F)F)c1Cl
InChIInChI=1S/C15H10Cl2F4N2O2S/c16-10-12(22)11(17)14(23-13(10)18)25-5-9(24)26-6-7-3-1-2-4-8(7)15(19,20)21/h1-4H,5-6H2,(H2,22,23)
InChIKeyOGRQBZAHNRXHQH-UHFFFAOYSA-N
XLogP4.97
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.22
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[[2-(trifluoromethyl)phenyl]methyl] 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]ethanethioate with MolForge

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Launch Full Analysis

Related Compounds

S-(pyridin-4-ylmethyl) 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]ethanethioate
CID 167082673
[2-oxo-2-(N-[4-(trifluoromethyl)phenyl]anilino)ethyl] 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate
CID 167082553
(benzhydrylideneamino) 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate
CID 167082661
2-methylpropyl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate
CID 167082543
2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]-2-fluoro-2-pyridin-2-ylacetic acid
CID 175165883
3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]pyrazin-2-amine
CID 106679214
2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetic acid;2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 137481735
3-chloro-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline
CID 43305087
[2-(trifluoromethyl)phenyl]methyl carbamimidothioate;hydrobromide
CID 75360630
[2-(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamimidothioate
CID 11995630
3-fluoro-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline
CID 43303385
2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-3-carboxylic acid
CID 43242335

Frequently Asked Questions

What is the IUPAC name of S-[[2-(trifluoromethyl)phenyl]methyl] 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]ethanethioate?
The IUPAC name of S-[[2-(trifluoromethyl)phenyl]methyl] 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]ethanethioate (CID 167082556) is S-[[2-(trifluoromethyl)phenyl]methyl] 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]ethanethioate.
What is the SMILES notation for S-[[2-(trifluoromethyl)phenyl]methyl] 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]ethanethioate?
The canonical SMILES for S-[[2-(trifluoromethyl)phenyl]methyl] 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]ethanethioate is Nc1c(Cl)c(F)nc(OCC(=O)SCc2ccccc2C(F)(F)F)c1Cl.
What is the InChIKey of S-[[2-(trifluoromethyl)phenyl]methyl] 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]ethanethioate?
The InChIKey is OGRQBZAHNRXHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2F4N2O2S/c16-10-12(22)11(17)14(23-13(10)18)25-5-9(24)26-6-7-3-1-2-4-8(7)15(19,20)21/h1-4H,5-6H2,(H2,22,23).
What are the key properties of S-[[2-(trifluoromethyl)phenyl]methyl] 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]ethanethioate?
S-[[2-(trifluoromethyl)phenyl]methyl] 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]ethanethioate has a molecular weight of 429.22 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[2-(trifluoromethyl)phenyl]methyl] 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]ethanethioate is sourced from PubChem (CID 167082556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).