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

C17H13Cl3F3NO3 — CID 142242953

IUPAC2-[2-[2-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]-3-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1cccnc1OCCOc1ccc(OCC=C(Cl)Cl)cc1Cl
InChIInChI=1S/C17H13Cl3F3NO3/c18-13-10-11(25-7-5-15(19)20)3-4-14(13)26-8-9-27-16-12(17(21,22)23)2-1-6-24-16/h1-6,10H,7-9H2
InChIKeyFSQAXLPBYUQLLM-UHFFFAOYSA-N
MW442.65 g/mol
LogP5.91
Rot. Bonds8

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

2-[2-[2-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]-3-(trifluoromethyl)pyridine (PubChem CID 142242953) has the molecular formula C17H13Cl3F3NO3 and a molecular weight of 442.65 g/mol. Its IUPAC name is 2-[2-[2-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]-3-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[2-[2-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]-3-(trifluoromethyl)pyridine
PubChem CID142242953
Molecular FormulaC17H13Cl3F3NO3
Molecular Weight442.65 g/mol
Exact Mass440.99
IUPAC Name2-[2-[2-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]-3-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1cccnc1OCCOc1ccc(OCC=C(Cl)Cl)cc1Cl
InChIInChI=1S/C17H13Cl3F3NO3/c18-13-10-11(25-7-5-15(19)20)3-4-14(13)26-8-9-27-16-12(17(21,22)23)2-1-6-24-16/h1-6,10H,7-9H2
InChIKeyFSQAXLPBYUQLLM-UHFFFAOYSA-N
XLogP5.91
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.65
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]-3-(trifluoromethyl)pyridine?
The IUPAC name of 2-[2-[2-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]-3-(trifluoromethyl)pyridine (CID 142242953) is 2-[2-[2-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]-3-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[2-[2-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]-3-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[2-[2-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]-3-(trifluoromethyl)pyridine is FC(F)(F)c1cccnc1OCCOc1ccc(OCC=C(Cl)Cl)cc1Cl.
What is the InChIKey of 2-[2-[2-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]-3-(trifluoromethyl)pyridine?
The InChIKey is FSQAXLPBYUQLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl3F3NO3/c18-13-10-11(25-7-5-15(19)20)3-4-14(13)26-8-9-27-16-12(17(21,22)23)2-1-6-24-16/h1-6,10H,7-9H2.
What are the key properties of 2-[2-[2-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]-3-(trifluoromethyl)pyridine?
2-[2-[2-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]-3-(trifluoromethyl)pyridine has a molecular weight of 442.65 g/mol, XLogP of 5.91, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]-3-(trifluoromethyl)pyridine is sourced from PubChem (CID 142242953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).