3-[4-chloro-2-fluoro-5-(prop-2-ynoxymethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridin-2-one

C17H12ClF4NO2 — CID 15457070

IUPAC3-[4-chloro-2-fluoro-5-(prop-2-ynoxymethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridin-2-one
SMILESC#CCOCc1cc(-c2ccc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C17H12ClF4NO2/c1-3-6-25-9-10-7-12(14(19)8-13(10)18)11-4-5-15(17(20,21)22)23(2)16(11)24/h1,4-5,7-8H,6,9H2,2H3
InChIKeyVQWGFNQOKLESTH-UHFFFAOYSA-N
MW373.73 g/mol
LogP4.01
Rot. Bonds4

About 3-[4-chloro-2-fluoro-5-(prop-2-ynoxymethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridin-2-one

3-[4-chloro-2-fluoro-5-(prop-2-ynoxymethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridin-2-one (PubChem CID 15457070) has the molecular formula C17H12ClF4NO2 and a molecular weight of 373.73 g/mol. Its IUPAC name is 3-[4-chloro-2-fluoro-5-(prop-2-ynoxymethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name3-[4-chloro-2-fluoro-5-(prop-2-ynoxymethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridin-2-one
PubChem CID15457070
Molecular FormulaC17H12ClF4NO2
Molecular Weight373.73 g/mol
Exact Mass373.05
IUPAC Name3-[4-chloro-2-fluoro-5-(prop-2-ynoxymethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridin-2-one
SMILESC#CCOCc1cc(-c2ccc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C17H12ClF4NO2/c1-3-6-25-9-10-7-12(14(19)8-13(10)18)11-4-5-15(17(20,21)22)23(2)16(11)24/h1,4-5,7-8H,6,9H2,2H3
InChIKeyVQWGFNQOKLESTH-UHFFFAOYSA-N
XLogP4.01
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.73
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-fluoro-5-(prop-2-ynoxymethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 3-[4-chloro-2-fluoro-5-(prop-2-ynoxymethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridin-2-one (CID 15457070) is 3-[4-chloro-2-fluoro-5-(prop-2-ynoxymethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 3-[4-chloro-2-fluoro-5-(prop-2-ynoxymethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 3-[4-chloro-2-fluoro-5-(prop-2-ynoxymethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridin-2-one is C#CCOCc1cc(-c2ccc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl.
What is the InChIKey of 3-[4-chloro-2-fluoro-5-(prop-2-ynoxymethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridin-2-one?
The InChIKey is VQWGFNQOKLESTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF4NO2/c1-3-6-25-9-10-7-12(14(19)8-13(10)18)11-4-5-15(17(20,21)22)23(2)16(11)24/h1,4-5,7-8H,6,9H2,2H3.
What are the key properties of 3-[4-chloro-2-fluoro-5-(prop-2-ynoxymethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridin-2-one?
3-[4-chloro-2-fluoro-5-(prop-2-ynoxymethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridin-2-one has a molecular weight of 373.73 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-fluoro-5-(prop-2-ynoxymethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 15457070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).