ethyl 2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]acetate

C14H17F3O3 — CID 86604944

IUPACethyl 2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C(C)(C)C(F)(F)F)cc1
InChIInChI=1S/C14H17F3O3/c1-4-19-12(18)9-20-11-7-5-10(6-8-11)13(2,3)14(15,16)17/h5-8H,4,9H2,1-3H3
InChIKeyOHWVLIHTOSNLRS-UHFFFAOYSA-N
MW290.28 g/mol
LogP3.47
Rot. Bonds5

About ethyl 2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]acetate

ethyl 2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]acetate (PubChem CID 86604944) has the molecular formula C14H17F3O3 and a molecular weight of 290.28 g/mol. Its IUPAC name is ethyl 2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]acetate
PubChem CID86604944
Molecular FormulaC14H17F3O3
Molecular Weight290.28 g/mol
Exact Mass290.11
IUPAC Nameethyl 2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C(C)(C)C(F)(F)F)cc1
InChIInChI=1S/C14H17F3O3/c1-4-19-12(18)9-20-11-7-5-10(6-8-11)13(2,3)14(15,16)17/h5-8H,4,9H2,1-3H3
InChIKeyOHWVLIHTOSNLRS-UHFFFAOYSA-N
XLogP3.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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ethyl 3-[4-[1,1-bis[4-(2-ethoxy-2-oxoethoxy)phenyl]ethyl]phenoxy]propanoate
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ethyl 2-[4-(ethylamino)phenoxy]acetate
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ethyl 2-[4-[2-sulfanyl-2-[4-(trifluoromethyl)phenyl]ethanethioyl]phenoxy]acetate
CID 71737438
ethyl 2-[3,5-bis(2-ethoxy-2-oxoethoxy)phenoxy]acetate
CID 71361550
ethyl 2-[4-[(2,2,2-trichloroacetyl)amino]phenoxy]acetate
CID 2725562
ethyl 3-(4-ethoxyphenyl)-3-hydroxybutanoate
CID 55071355
ethyl 2-[4-[2-(benzenesulfonamido)propan-2-yl]phenoxy]acetate
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CID 100781586

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]acetate?
The IUPAC name of ethyl 2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]acetate (CID 86604944) is ethyl 2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]acetate is CCOC(=O)COc1ccc(C(C)(C)C(F)(F)F)cc1.
What is the InChIKey of ethyl 2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]acetate?
The InChIKey is OHWVLIHTOSNLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O3/c1-4-19-12(18)9-20-11-7-5-10(6-8-11)13(2,3)14(15,16)17/h5-8H,4,9H2,1-3H3.
What are the key properties of ethyl 2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]acetate?
ethyl 2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]acetate has a molecular weight of 290.28 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]acetate is sourced from PubChem (CID 86604944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).