tert-butyl 3-[3-(trifluoromethyl)phenoxy]propanoate

C14H17F3O3 — CID 116659124

IUPACtert-butyl 3-[3-(trifluoromethyl)phenoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H17F3O3/c1-13(2,3)20-12(18)7-8-19-11-6-4-5-10(9-11)14(15,16)17/h4-6,9H,7-8H2,1-3H3
InChIKeyKDAJNWPRQJKYNX-UHFFFAOYSA-N
MW290.28 g/mol
LogP3.82
Rot. Bonds4

About tert-butyl 3-[3-(trifluoromethyl)phenoxy]propanoate

tert-butyl 3-[3-(trifluoromethyl)phenoxy]propanoate (PubChem CID 116659124) has the molecular formula C14H17F3O3 and a molecular weight of 290.28 g/mol. Its IUPAC name is tert-butyl 3-[3-(trifluoromethyl)phenoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[3-(trifluoromethyl)phenoxy]propanoate
PubChem CID116659124
Molecular FormulaC14H17F3O3
Molecular Weight290.28 g/mol
Exact Mass290.11
IUPAC Nametert-butyl 3-[3-(trifluoromethyl)phenoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H17F3O3/c1-13(2,3)20-12(18)7-8-19-11-6-4-5-10(9-11)14(15,16)17/h4-6,9H,7-8H2,1-3H3
InChIKeyKDAJNWPRQJKYNX-UHFFFAOYSA-N
XLogP3.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(3-tert-butylphenoxy)propanoate
CID 116659158
3-[3-(trifluoromethyl)phenoxy]propanamide
CID 55207241
tert-butyl 3-[3-(trifluoromethyl)phenyl]propanoate
CID 157381278
1-(trifluoromethyl)-3-[3-[3-(trifluoromethyl)phenoxy]propoxy]benzene
CID 2766200
1-(3,3-dimethylbutoxy)-3-(trifluoromethyl)benzene
CID 58044614
1-methyl-1-[2-[3-(trifluoromethyl)phenoxy]ethyl]urea
CID 150416186
1-[3-(trifluoromethyl)phenoxy]propan-2-one
CID 14574936
3-[3-(trifluoromethyl)phenoxy]propan-1-ol
CID 67274409
tert-butyl 3-(4-chloro-3-fluorophenoxy)propanoate
CID 116659260
tert-butyl 2-[3-(trifluoromethyl)phenoxy]propanoate
CID 66339372
tert-butyl (2R)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate
CID 86327071
tert-butyl 3-[2-[2-[3-(dihydroxymethyl)phenoxy]ethoxy]ethoxy]propanoate
CID 144887862

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(trifluoromethyl)phenoxy]propanoate?
The IUPAC name of tert-butyl 3-[3-(trifluoromethyl)phenoxy]propanoate (CID 116659124) is tert-butyl 3-[3-(trifluoromethyl)phenoxy]propanoate.
What is the SMILES notation for tert-butyl 3-[3-(trifluoromethyl)phenoxy]propanoate?
The canonical SMILES for tert-butyl 3-[3-(trifluoromethyl)phenoxy]propanoate is CC(C)(C)OC(=O)CCOc1cccc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 3-[3-(trifluoromethyl)phenoxy]propanoate?
The InChIKey is KDAJNWPRQJKYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O3/c1-13(2,3)20-12(18)7-8-19-11-6-4-5-10(9-11)14(15,16)17/h4-6,9H,7-8H2,1-3H3.
What are the key properties of tert-butyl 3-[3-(trifluoromethyl)phenoxy]propanoate?
tert-butyl 3-[3-(trifluoromethyl)phenoxy]propanoate has a molecular weight of 290.28 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(trifluoromethyl)phenoxy]propanoate is sourced from PubChem (CID 116659124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).