ethyl 2-[3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenoxy]acetate

C14H13F3N2O3 — CID 127054047

IUPACethyl 2-[3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenoxy]acetate
SMILESCCOC(=O)COc1cccc(-c2cc(C(F)(F)F)[nH]n2)c1
InChIInChI=1S/C14H13F3N2O3/c1-2-21-13(20)8-22-10-5-3-4-9(6-10)11-7-12(19-18-11)14(15,16)17/h3-7H,2,8H2,1H3,(H,18,19)
InChIKeyFEHKEASGFBWIGE-UHFFFAOYSA-N
MW314.26 g/mol
LogP3.04
Rot. Bonds5

About ethyl 2-[3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenoxy]acetate

ethyl 2-[3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenoxy]acetate (PubChem CID 127054047) has the molecular formula C14H13F3N2O3 and a molecular weight of 314.26 g/mol. Its IUPAC name is ethyl 2-[3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenoxy]acetate
PubChem CID127054047
Molecular FormulaC14H13F3N2O3
Molecular Weight314.26 g/mol
Exact Mass314.09
IUPAC Nameethyl 2-[3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenoxy]acetate
SMILESCCOC(=O)COc1cccc(-c2cc(C(F)(F)F)[nH]n2)c1
InChIInChI=1S/C14H13F3N2O3/c1-2-21-13(20)8-22-10-5-3-4-9(6-10)11-7-12(19-18-11)14(15,16)17/h3-7H,2,8H2,1H3,(H,18,19)
InChIKeyFEHKEASGFBWIGE-UHFFFAOYSA-N
XLogP3.04
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenoxy]acetate?
The IUPAC name of ethyl 2-[3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenoxy]acetate (CID 127054047) is ethyl 2-[3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenoxy]acetate is CCOC(=O)COc1cccc(-c2cc(C(F)(F)F)[nH]n2)c1.
What is the InChIKey of ethyl 2-[3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenoxy]acetate?
The InChIKey is FEHKEASGFBWIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O3/c1-2-21-13(20)8-22-10-5-3-4-9(6-10)11-7-12(19-18-11)14(15,16)17/h3-7H,2,8H2,1H3,(H,18,19).
What are the key properties of ethyl 2-[3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenoxy]acetate?
ethyl 2-[3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenoxy]acetate has a molecular weight of 314.26 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenoxy]acetate is sourced from PubChem (CID 127054047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).