3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylpyran-4-one

C12H7ClF3NO3 — CID 2767093

IUPAC3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylpyran-4-one
SMILESCc1occc(=O)c1Oc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H7ClF3NO3/c1-6-10(9(18)2-3-19-6)20-11-8(13)4-7(5-17-11)12(14,15)16/h2-5H,1H3
InChIKeyGHGQQNGTGYIKNB-UHFFFAOYSA-N
MW305.64 g/mol
LogP3.81
Rot. Bonds2

About 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylpyran-4-one

3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylpyran-4-one (PubChem CID 2767093) has the molecular formula C12H7ClF3NO3 and a molecular weight of 305.64 g/mol. Its IUPAC name is 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylpyran-4-one.

Molecular Properties

Compound Name3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylpyran-4-one
PubChem CID2767093
Molecular FormulaC12H7ClF3NO3
Molecular Weight305.64 g/mol
Exact Mass305.01
IUPAC Name3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylpyran-4-one
SMILESCc1occc(=O)c1Oc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H7ClF3NO3/c1-6-10(9(18)2-3-19-6)20-11-8(13)4-7(5-17-11)12(14,15)16/h2-5H,1H3
InChIKeyGHGQQNGTGYIKNB-UHFFFAOYSA-N
XLogP3.81
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.64
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylpyran-4-one?
The IUPAC name of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylpyran-4-one (CID 2767093) is 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylpyran-4-one.
What is the SMILES notation for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylpyran-4-one?
The canonical SMILES for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylpyran-4-one is Cc1occc(=O)c1Oc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylpyran-4-one?
The InChIKey is GHGQQNGTGYIKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF3NO3/c1-6-10(9(18)2-3-19-6)20-11-8(13)4-7(5-17-11)12(14,15)16/h2-5H,1H3.
What are the key properties of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylpyran-4-one?
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylpyran-4-one has a molecular weight of 305.64 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylpyran-4-one is sourced from PubChem (CID 2767093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).