3-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-(trifluoromethyl)pyridine

C15H7Cl2F4NO — CID 11451352

IUPAC3-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-(trifluoromethyl)pyridine
SMILESC#CCOc1cc(-c2ncc(C(F)(F)F)cc2Cl)c(F)cc1Cl
InChIInChI=1S/C15H7Cl2F4NO/c1-2-3-23-13-5-9(12(18)6-10(13)16)14-11(17)4-8(7-22-14)15(19,20)21/h1,4-7H,3H2
InChIKeyUSXYKNHJKRRDQT-UHFFFAOYSA-N
MW364.13 g/mol
LogP5.23
Rot. Bonds3

About 3-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-(trifluoromethyl)pyridine

3-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-(trifluoromethyl)pyridine (PubChem CID 11451352) has the molecular formula C15H7Cl2F4NO and a molecular weight of 364.13 g/mol. Its IUPAC name is 3-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-(trifluoromethyl)pyridine
PubChem CID11451352
Molecular FormulaC15H7Cl2F4NO
Molecular Weight364.13 g/mol
Exact Mass362.98
IUPAC Name3-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-(trifluoromethyl)pyridine
SMILESC#CCOc1cc(-c2ncc(C(F)(F)F)cc2Cl)c(F)cc1Cl
InChIInChI=1S/C15H7Cl2F4NO/c1-2-3-23-13-5-9(12(18)6-10(13)16)14-11(17)4-8(7-22-14)15(19,20)21/h1,4-7H,3H2
InChIKeyUSXYKNHJKRRDQT-UHFFFAOYSA-N
XLogP5.23
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.13
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-(trifluoromethyl)pyridine?
The IUPAC name of 3-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-(trifluoromethyl)pyridine (CID 11451352) is 3-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-(trifluoromethyl)pyridine?
The canonical SMILES for 3-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-(trifluoromethyl)pyridine is C#CCOc1cc(-c2ncc(C(F)(F)F)cc2Cl)c(F)cc1Cl.
What is the InChIKey of 3-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-(trifluoromethyl)pyridine?
The InChIKey is USXYKNHJKRRDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7Cl2F4NO/c1-2-3-23-13-5-9(12(18)6-10(13)16)14-11(17)4-8(7-22-14)15(19,20)21/h1,4-7H,3H2.
What are the key properties of 3-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-(trifluoromethyl)pyridine?
3-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-(trifluoromethyl)pyridine has a molecular weight of 364.13 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 11451352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).