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

C17H12ClF6NO2S — CID 91149649

IUPAC2-[3-chloro-3-(trifluoromethylsulfanyl)prop-2-enoxy]-4-methyl-6-[3-(trifluoromethyl)phenoxy]pyridine
SMILESCc1cc(OCC=C(Cl)SC(F)(F)F)nc(Oc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C17H12ClF6NO2S/c1-10-7-14(26-6-5-13(18)28-17(22,23)24)25-15(8-10)27-12-4-2-3-11(9-12)16(19,20)21/h2-5,7-9H,6H2,1H3
InChIKeyCXPIZEGBXHXAEF-UHFFFAOYSA-N
MW443.80 g/mol
LogP6.91
Rot. Bonds6

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

2-[3-chloro-3-(trifluoromethylsulfanyl)prop-2-enoxy]-4-methyl-6-[3-(trifluoromethyl)phenoxy]pyridine (PubChem CID 91149649) has the molecular formula C17H12ClF6NO2S and a molecular weight of 443.80 g/mol. Its IUPAC name is 2-[3-chloro-3-(trifluoromethylsulfanyl)prop-2-enoxy]-4-methyl-6-[3-(trifluoromethyl)phenoxy]pyridine.

Molecular Properties

Compound Name2-[3-chloro-3-(trifluoromethylsulfanyl)prop-2-enoxy]-4-methyl-6-[3-(trifluoromethyl)phenoxy]pyridine
PubChem CID91149649
Molecular FormulaC17H12ClF6NO2S
Molecular Weight443.80 g/mol
Exact Mass443.02
IUPAC Name2-[3-chloro-3-(trifluoromethylsulfanyl)prop-2-enoxy]-4-methyl-6-[3-(trifluoromethyl)phenoxy]pyridine
SMILESCc1cc(OCC=C(Cl)SC(F)(F)F)nc(Oc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C17H12ClF6NO2S/c1-10-7-14(26-6-5-13(18)28-17(22,23)24)25-15(8-10)27-12-4-2-3-11(9-12)16(19,20)21/h2-5,7-9H,6H2,1H3
InChIKeyCXPIZEGBXHXAEF-UHFFFAOYSA-N
XLogP6.91
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.80
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-3-(trifluoromethylsulfanyl)prop-2-enoxy]-4-methyl-6-[3-(trifluoromethyl)phenoxy]pyridine?
The IUPAC name of 2-[3-chloro-3-(trifluoromethylsulfanyl)prop-2-enoxy]-4-methyl-6-[3-(trifluoromethyl)phenoxy]pyridine (CID 91149649) is 2-[3-chloro-3-(trifluoromethylsulfanyl)prop-2-enoxy]-4-methyl-6-[3-(trifluoromethyl)phenoxy]pyridine.
What is the SMILES notation for 2-[3-chloro-3-(trifluoromethylsulfanyl)prop-2-enoxy]-4-methyl-6-[3-(trifluoromethyl)phenoxy]pyridine?
The canonical SMILES for 2-[3-chloro-3-(trifluoromethylsulfanyl)prop-2-enoxy]-4-methyl-6-[3-(trifluoromethyl)phenoxy]pyridine is Cc1cc(OCC=C(Cl)SC(F)(F)F)nc(Oc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 2-[3-chloro-3-(trifluoromethylsulfanyl)prop-2-enoxy]-4-methyl-6-[3-(trifluoromethyl)phenoxy]pyridine?
The InChIKey is CXPIZEGBXHXAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF6NO2S/c1-10-7-14(26-6-5-13(18)28-17(22,23)24)25-15(8-10)27-12-4-2-3-11(9-12)16(19,20)21/h2-5,7-9H,6H2,1H3.
What are the key properties of 2-[3-chloro-3-(trifluoromethylsulfanyl)prop-2-enoxy]-4-methyl-6-[3-(trifluoromethyl)phenoxy]pyridine?
2-[3-chloro-3-(trifluoromethylsulfanyl)prop-2-enoxy]-4-methyl-6-[3-(trifluoromethyl)phenoxy]pyridine has a molecular weight of 443.80 g/mol, XLogP of 6.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-3-(trifluoromethylsulfanyl)prop-2-enoxy]-4-methyl-6-[3-(trifluoromethyl)phenoxy]pyridine is sourced from PubChem (CID 91149649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).