2-[2-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-4,5-bis(trifluoromethyl)pyridine

C16H8Cl3F6NO2 — CID 21466193

IUPAC2-[2-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-4,5-bis(trifluoromethyl)pyridine
SMILESFC(F)(F)c1cnc(Oc2ccc(OCC=C(Cl)Cl)cc2Cl)cc1C(F)(F)F
InChIInChI=1S/C16H8Cl3F6NO2/c17-11-5-8(27-4-3-13(18)19)1-2-12(11)28-14-6-9(15(20,21)22)10(7-26-14)16(23,24)25/h1-3,5-7H,4H2
InChIKeyWZHGLWKLUCRSJB-UHFFFAOYSA-N
MW466.59 g/mol
LogP7.26
Rot. Bonds5

About 2-[2-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-4,5-bis(trifluoromethyl)pyridine

2-[2-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-4,5-bis(trifluoromethyl)pyridine (PubChem CID 21466193) has the molecular formula C16H8Cl3F6NO2 and a molecular weight of 466.59 g/mol. Its IUPAC name is 2-[2-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-4,5-bis(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[2-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-4,5-bis(trifluoromethyl)pyridine
PubChem CID21466193
Molecular FormulaC16H8Cl3F6NO2
Molecular Weight466.59 g/mol
Exact Mass464.95
IUPAC Name2-[2-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-4,5-bis(trifluoromethyl)pyridine
SMILESFC(F)(F)c1cnc(Oc2ccc(OCC=C(Cl)Cl)cc2Cl)cc1C(F)(F)F
InChIInChI=1S/C16H8Cl3F6NO2/c17-11-5-8(27-4-3-13(18)19)1-2-12(11)28-14-6-9(15(20,21)22)10(7-26-14)16(23,24)25/h1-3,5-7H,4H2
InChIKeyWZHGLWKLUCRSJB-UHFFFAOYSA-N
XLogP7.26
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.59
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-4,5-bis(trifluoromethyl)pyridine?
The IUPAC name of 2-[2-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-4,5-bis(trifluoromethyl)pyridine (CID 21466193) is 2-[2-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-4,5-bis(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[2-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-4,5-bis(trifluoromethyl)pyridine?
The canonical SMILES for 2-[2-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-4,5-bis(trifluoromethyl)pyridine is FC(F)(F)c1cnc(Oc2ccc(OCC=C(Cl)Cl)cc2Cl)cc1C(F)(F)F.
What is the InChIKey of 2-[2-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-4,5-bis(trifluoromethyl)pyridine?
The InChIKey is WZHGLWKLUCRSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl3F6NO2/c17-11-5-8(27-4-3-13(18)19)1-2-12(11)28-14-6-9(15(20,21)22)10(7-26-14)16(23,24)25/h1-3,5-7H,4H2.
What are the key properties of 2-[2-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-4,5-bis(trifluoromethyl)pyridine?
2-[2-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-4,5-bis(trifluoromethyl)pyridine has a molecular weight of 466.59 g/mol, XLogP of 7.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-4,5-bis(trifluoromethyl)pyridine is sourced from PubChem (CID 21466193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).