3-chloro-2-[4-chloro-3-(4-ethenyl-1,3-dioxolan-2-yl)phenyl]-5-(trifluoromethyl)pyridine

C17H12Cl2F3NO2 — CID 19068755

IUPAC3-chloro-2-[4-chloro-3-(4-ethenyl-1,3-dioxolan-2-yl)phenyl]-5-(trifluoromethyl)pyridine
SMILESC=CC1COC(c2cc(-c3ncc(C(F)(F)F)cc3Cl)ccc2Cl)O1
InChIInChI=1S/C17H12Cl2F3NO2/c1-2-11-8-24-16(25-11)12-5-9(3-4-13(12)18)15-14(19)6-10(7-23-15)17(20,21)22/h2-7,11,16H,1,8H2
InChIKeyUHCWFSFJUBPGJU-UHFFFAOYSA-N
MW390.19 g/mol
LogP5.67
Rot. Bonds3

About 3-chloro-2-[4-chloro-3-(4-ethenyl-1,3-dioxolan-2-yl)phenyl]-5-(trifluoromethyl)pyridine

3-chloro-2-[4-chloro-3-(4-ethenyl-1,3-dioxolan-2-yl)phenyl]-5-(trifluoromethyl)pyridine (PubChem CID 19068755) has the molecular formula C17H12Cl2F3NO2 and a molecular weight of 390.19 g/mol. Its IUPAC name is 3-chloro-2-[4-chloro-3-(4-ethenyl-1,3-dioxolan-2-yl)phenyl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-chloro-2-[4-chloro-3-(4-ethenyl-1,3-dioxolan-2-yl)phenyl]-5-(trifluoromethyl)pyridine
PubChem CID19068755
Molecular FormulaC17H12Cl2F3NO2
Molecular Weight390.19 g/mol
Exact Mass389.02
IUPAC Name3-chloro-2-[4-chloro-3-(4-ethenyl-1,3-dioxolan-2-yl)phenyl]-5-(trifluoromethyl)pyridine
SMILESC=CC1COC(c2cc(-c3ncc(C(F)(F)F)cc3Cl)ccc2Cl)O1
InChIInChI=1S/C17H12Cl2F3NO2/c1-2-11-8-24-16(25-11)12-5-9(3-4-13(12)18)15-14(19)6-10(7-23-15)17(20,21)22/h2-7,11,16H,1,8H2
InChIKeyUHCWFSFJUBPGJU-UHFFFAOYSA-N
XLogP5.67
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.19
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[4-chloro-3-(4-ethenyl-1,3-dioxolan-2-yl)phenyl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 3-chloro-2-[4-chloro-3-(4-ethenyl-1,3-dioxolan-2-yl)phenyl]-5-(trifluoromethyl)pyridine (CID 19068755) is 3-chloro-2-[4-chloro-3-(4-ethenyl-1,3-dioxolan-2-yl)phenyl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-chloro-2-[4-chloro-3-(4-ethenyl-1,3-dioxolan-2-yl)phenyl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 3-chloro-2-[4-chloro-3-(4-ethenyl-1,3-dioxolan-2-yl)phenyl]-5-(trifluoromethyl)pyridine is C=CC1COC(c2cc(-c3ncc(C(F)(F)F)cc3Cl)ccc2Cl)O1.
What is the InChIKey of 3-chloro-2-[4-chloro-3-(4-ethenyl-1,3-dioxolan-2-yl)phenyl]-5-(trifluoromethyl)pyridine?
The InChIKey is UHCWFSFJUBPGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2F3NO2/c1-2-11-8-24-16(25-11)12-5-9(3-4-13(12)18)15-14(19)6-10(7-23-15)17(20,21)22/h2-7,11,16H,1,8H2.
What are the key properties of 3-chloro-2-[4-chloro-3-(4-ethenyl-1,3-dioxolan-2-yl)phenyl]-5-(trifluoromethyl)pyridine?
3-chloro-2-[4-chloro-3-(4-ethenyl-1,3-dioxolan-2-yl)phenyl]-5-(trifluoromethyl)pyridine has a molecular weight of 390.19 g/mol, XLogP of 5.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[4-chloro-3-(4-ethenyl-1,3-dioxolan-2-yl)phenyl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 19068755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).