4-methyl-2-[3-(trifluoromethyl)phenoxy]-6-[1-(trifluoromethylsulfanyl)prop-1-enoxy]pyridine

C17H13F6NO2S — CID 91023650

IUPAC4-methyl-2-[3-(trifluoromethyl)phenoxy]-6-[1-(trifluoromethylsulfanyl)prop-1-enoxy]pyridine
SMILESCC=C(Oc1cc(C)cc(Oc2cccc(C(F)(F)F)c2)n1)SC(F)(F)F
InChIInChI=1S/C17H13F6NO2S/c1-3-15(27-17(21,22)23)26-14-8-10(2)7-13(24-14)25-12-6-4-5-11(9-12)16(18,19)20/h3-9H,1-2H3
InChIKeyKNWMMMUVHVIDMB-UHFFFAOYSA-N
MW409.35 g/mol
LogP6.69
Rot. Bonds5

About 4-methyl-2-[3-(trifluoromethyl)phenoxy]-6-[1-(trifluoromethylsulfanyl)prop-1-enoxy]pyridine

4-methyl-2-[3-(trifluoromethyl)phenoxy]-6-[1-(trifluoromethylsulfanyl)prop-1-enoxy]pyridine (PubChem CID 91023650) has the molecular formula C17H13F6NO2S and a molecular weight of 409.35 g/mol. Its IUPAC name is 4-methyl-2-[3-(trifluoromethyl)phenoxy]-6-[1-(trifluoromethylsulfanyl)prop-1-enoxy]pyridine.

Molecular Properties

Compound Name4-methyl-2-[3-(trifluoromethyl)phenoxy]-6-[1-(trifluoromethylsulfanyl)prop-1-enoxy]pyridine
PubChem CID91023650
Molecular FormulaC17H13F6NO2S
Molecular Weight409.35 g/mol
Exact Mass409.06
IUPAC Name4-methyl-2-[3-(trifluoromethyl)phenoxy]-6-[1-(trifluoromethylsulfanyl)prop-1-enoxy]pyridine
SMILESCC=C(Oc1cc(C)cc(Oc2cccc(C(F)(F)F)c2)n1)SC(F)(F)F
InChIInChI=1S/C17H13F6NO2S/c1-3-15(27-17(21,22)23)26-14-8-10(2)7-13(24-14)25-12-6-4-5-11(9-12)16(18,19)20/h3-9H,1-2H3
InChIKeyKNWMMMUVHVIDMB-UHFFFAOYSA-N
XLogP6.69
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.35
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-[3-chloro-3-(trifluoromethylsulfanyl)prop-2-enoxy]-4-methyl-6-[3-(trifluoromethyl)phenoxy]pyridine
CID 91149649
4-methyl-2-[3-(trifluoromethyl)phenoxy]-6-[3-(trifluoromethylsulfanyl)prop-2-enoxy]pyridine
CID 73453968
4-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[1-(trifluoromethylsulfanyl)prop-1-enoxy]pyridine
CID 90876690
4-methyl-2-[(E)-4,4,4-trifluorobut-2-enoxy]-6-[3-(trifluoromethyl)phenoxy]pyridine
CID 22572629
4-methylsulfanyl-2,6-bis[3-(trifluoromethyl)phenoxy]pyridine
CID 21471060
4-methyl-6-[3-(trifluoromethyl)phenoxy]pyrimidin-2-amine
CID 14724234
6-[3-(trifluoromethyl)phenoxy]pyridine-2-carboxylic acid
CID 4271775
4-methyl-6-[3-(trifluoromethyl)phenoxy]-2-[4-(trifluoromethyl)phenoxy]pyrimidine
CID 152556619
4,6-bis[3-(trifluoromethyl)phenoxy]pyrimidine
CID 11516885
4-methoxy-2-[3-(trifluoromethyl)phenoxy]-6-[1-(trifluoromethylsulfanyl)propoxy]pyridine
CID 91278381
N-ethyl-2-methyl-6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-amine
CID 80874519
3,5-difluoro-4-methyl-2-phenoxy-6-[3-(trifluoromethyl)phenoxy]pyridine
CID 57090864

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-(trifluoromethyl)phenoxy]-6-[1-(trifluoromethylsulfanyl)prop-1-enoxy]pyridine?
The IUPAC name of 4-methyl-2-[3-(trifluoromethyl)phenoxy]-6-[1-(trifluoromethylsulfanyl)prop-1-enoxy]pyridine (CID 91023650) is 4-methyl-2-[3-(trifluoromethyl)phenoxy]-6-[1-(trifluoromethylsulfanyl)prop-1-enoxy]pyridine.
What is the SMILES notation for 4-methyl-2-[3-(trifluoromethyl)phenoxy]-6-[1-(trifluoromethylsulfanyl)prop-1-enoxy]pyridine?
The canonical SMILES for 4-methyl-2-[3-(trifluoromethyl)phenoxy]-6-[1-(trifluoromethylsulfanyl)prop-1-enoxy]pyridine is CC=C(Oc1cc(C)cc(Oc2cccc(C(F)(F)F)c2)n1)SC(F)(F)F.
What is the InChIKey of 4-methyl-2-[3-(trifluoromethyl)phenoxy]-6-[1-(trifluoromethylsulfanyl)prop-1-enoxy]pyridine?
The InChIKey is KNWMMMUVHVIDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F6NO2S/c1-3-15(27-17(21,22)23)26-14-8-10(2)7-13(24-14)25-12-6-4-5-11(9-12)16(18,19)20/h3-9H,1-2H3.
What are the key properties of 4-methyl-2-[3-(trifluoromethyl)phenoxy]-6-[1-(trifluoromethylsulfanyl)prop-1-enoxy]pyridine?
4-methyl-2-[3-(trifluoromethyl)phenoxy]-6-[1-(trifluoromethylsulfanyl)prop-1-enoxy]pyridine has a molecular weight of 409.35 g/mol, XLogP of 6.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[3-(trifluoromethyl)phenoxy]-6-[1-(trifluoromethylsulfanyl)prop-1-enoxy]pyridine is sourced from PubChem (CID 91023650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).