2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]-1-(4-fluorophenyl)ethanone

C21H14ClF4NO2 — CID 1484806

IUPAC2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]-1-(4-fluorophenyl)ethanone
SMILESO=C(COc1ccc(Cc2ncc(C(F)(F)F)cc2Cl)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H14ClF4NO2/c22-18-10-15(21(24,25)26)11-27-19(18)9-13-1-7-17(8-2-13)29-12-20(28)14-3-5-16(23)6-4-14/h1-8,10-11H,9,12H2
InChIKeyLMFATHCTZSPSLN-UHFFFAOYSA-N
MW423.79 g/mol
LogP5.75
Rot. Bonds6

About 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]-1-(4-fluorophenyl)ethanone

2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]-1-(4-fluorophenyl)ethanone (PubChem CID 1484806) has the molecular formula C21H14ClF4NO2 and a molecular weight of 423.79 g/mol. Its IUPAC name is 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]-1-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]-1-(4-fluorophenyl)ethanone
PubChem CID1484806
Molecular FormulaC21H14ClF4NO2
Molecular Weight423.79 g/mol
Exact Mass423.06
IUPAC Name2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]-1-(4-fluorophenyl)ethanone
SMILESO=C(COc1ccc(Cc2ncc(C(F)(F)F)cc2Cl)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H14ClF4NO2/c22-18-10-15(21(24,25)26)11-27-19(18)9-13-1-7-17(8-2-13)29-12-20(28)14-3-5-16(23)6-4-14/h1-8,10-11H,9,12H2
InChIKeyLMFATHCTZSPSLN-UHFFFAOYSA-N
XLogP5.75
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.79
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]-1-(4-fluorophenyl)ethanone?
The IUPAC name of 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]-1-(4-fluorophenyl)ethanone (CID 1484806) is 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]-1-(4-fluorophenyl)ethanone.
What is the SMILES notation for 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]-1-(4-fluorophenyl)ethanone?
The canonical SMILES for 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]-1-(4-fluorophenyl)ethanone is O=C(COc1ccc(Cc2ncc(C(F)(F)F)cc2Cl)cc1)c1ccc(F)cc1.
What is the InChIKey of 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]-1-(4-fluorophenyl)ethanone?
The InChIKey is LMFATHCTZSPSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF4NO2/c22-18-10-15(21(24,25)26)11-27-19(18)9-13-1-7-17(8-2-13)29-12-20(28)14-3-5-16(23)6-4-14/h1-8,10-11H,9,12H2.
What are the key properties of 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]-1-(4-fluorophenyl)ethanone?
2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]-1-(4-fluorophenyl)ethanone has a molecular weight of 423.79 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]-1-(4-fluorophenyl)ethanone is sourced from PubChem (CID 1484806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).