1-[6-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]ethanone

C15H11ClF3NO2 — CID 155784441

IUPAC1-[6-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]ethanone
SMILESCC(=O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C15H11ClF3NO2/c1-9(21)13-4-2-3-11(20-13)8-22-14-6-5-10(7-12(14)16)15(17,18)19/h2-7H,8H2,1H3
InChIKeyMVSZCRKCPVSTEK-UHFFFAOYSA-N
MW329.71 g/mol
LogP4.54
Rot. Bonds4

About 1-[6-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]ethanone

1-[6-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]ethanone (PubChem CID 155784441) has the molecular formula C15H11ClF3NO2 and a molecular weight of 329.71 g/mol. Its IUPAC name is 1-[6-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[6-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]ethanone
PubChem CID155784441
Molecular FormulaC15H11ClF3NO2
Molecular Weight329.71 g/mol
Exact Mass329.04
IUPAC Name1-[6-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]ethanone
SMILESCC(=O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C15H11ClF3NO2/c1-9(21)13-4-2-3-11(20-13)8-22-14-6-5-10(7-12(14)16)15(17,18)19/h2-7H,8H2,1H3
InChIKeyMVSZCRKCPVSTEK-UHFFFAOYSA-N
XLogP4.54
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.71
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]ethanone?
The IUPAC name of 1-[6-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]ethanone (CID 155784441) is 1-[6-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]ethanone.
What is the SMILES notation for 1-[6-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]ethanone?
The canonical SMILES for 1-[6-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]ethanone is CC(=O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)n1.
What is the InChIKey of 1-[6-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]ethanone?
The InChIKey is MVSZCRKCPVSTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3NO2/c1-9(21)13-4-2-3-11(20-13)8-22-14-6-5-10(7-12(14)16)15(17,18)19/h2-7H,8H2,1H3.
What are the key properties of 1-[6-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]ethanone?
1-[6-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]ethanone has a molecular weight of 329.71 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]ethanone is sourced from PubChem (CID 155784441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).