pyridin-3-ylmethyl 2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetate

C21H15ClF3NO3 — CID 10273740

IUPACpyridin-3-ylmethyl 2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetate
SMILESO=C(OCc1cccnc1)C(Oc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1
InChIInChI=1S/C21H15ClF3NO3/c22-17-8-6-15(7-9-17)19(20(27)28-13-14-3-2-10-26-12-14)29-18-5-1-4-16(11-18)21(23,24)25/h1-12,19H,13H2
InChIKeyLEPCHHFWWKNHCN-UHFFFAOYSA-N
MW421.80 g/mol
LogP5.62
Rot. Bonds6

About pyridin-3-ylmethyl 2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetate

pyridin-3-ylmethyl 2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetate (PubChem CID 10273740) has the molecular formula C21H15ClF3NO3 and a molecular weight of 421.80 g/mol. Its IUPAC name is pyridin-3-ylmethyl 2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetate.

Molecular Properties

Compound Namepyridin-3-ylmethyl 2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetate
PubChem CID10273740
Molecular FormulaC21H15ClF3NO3
Molecular Weight421.80 g/mol
Exact Mass421.07
IUPAC Namepyridin-3-ylmethyl 2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetate
SMILESO=C(OCc1cccnc1)C(Oc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1
InChIInChI=1S/C21H15ClF3NO3/c22-17-8-6-15(7-9-17)19(20(27)28-13-14-3-2-10-26-12-14)29-18-5-1-4-16(11-18)21(23,24)25/h1-12,19H,13H2
InChIKeyLEPCHHFWWKNHCN-UHFFFAOYSA-N
XLogP5.62
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.80
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl 2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetate?
The IUPAC name of pyridin-3-ylmethyl 2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetate (CID 10273740) is pyridin-3-ylmethyl 2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetate.
What is the SMILES notation for pyridin-3-ylmethyl 2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetate?
The canonical SMILES for pyridin-3-ylmethyl 2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetate is O=C(OCc1cccnc1)C(Oc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1.
What is the InChIKey of pyridin-3-ylmethyl 2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetate?
The InChIKey is LEPCHHFWWKNHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3NO3/c22-17-8-6-15(7-9-17)19(20(27)28-13-14-3-2-10-26-12-14)29-18-5-1-4-16(11-18)21(23,24)25/h1-12,19H,13H2.
What are the key properties of pyridin-3-ylmethyl 2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetate?
pyridin-3-ylmethyl 2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetate has a molecular weight of 421.80 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl 2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetate is sourced from PubChem (CID 10273740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).