methyl 3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate

C12H11F3O4 — CID 91749157

IUPACmethyl 3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate
SMILESCOC(=O)CCc1ccc(OC(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H11F3O4/c1-18-10(16)7-4-8-2-5-9(6-3-8)19-11(17)12(13,14)15/h2-3,5-6H,4,7H2,1H3
InChIKeyLYFORWVQNRLTOQ-UHFFFAOYSA-N
MW276.21 g/mol
LogP2.26
Rot. Bonds4

About methyl 3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate

methyl 3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate (PubChem CID 91749157) has the molecular formula C12H11F3O4 and a molecular weight of 276.21 g/mol. Its IUPAC name is methyl 3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate
PubChem CID91749157
Molecular FormulaC12H11F3O4
Molecular Weight276.21 g/mol
Exact Mass276.06
IUPAC Namemethyl 3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate
SMILESCOC(=O)CCc1ccc(OC(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H11F3O4/c1-18-10(16)7-4-8-2-5-9(6-3-8)19-11(17)12(13,14)15/h2-3,5-6H,4,7H2,1H3
InChIKeyLYFORWVQNRLTOQ-UHFFFAOYSA-N
XLogP2.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[4-[4-(3-methoxy-3-oxopropyl)phenoxy]phenyl]propanoate
CID 12706785
methyl 3-(4-propoxyphenyl)propanoate
CID 22949961
[4-(4,4,4-trifluoro-3-oxobutyl)phenyl] acetate
CID 172606367
(4-ethylphenyl) 3-(4-methoxyphenyl)propanoate
CID 19221076
methyl 3-[4-(bromomethyl)phenyl]propanoate
CID 54283580
methyl 3-[4-(1-amino-2-methylpropan-2-yl)oxyphenyl]propanoate
CID 117095103
methyl 3-[4-(4-fluorophenyl)phenyl]propanoate
CID 67181950
methyl 3-[4-(2-chloroethoxy)phenyl]propanoate
CID 67053705
(4-fluorophenyl) 3-(4-methylphenyl)propanoate
CID 19220615
1,1,1-trifluoro-4-[4-(3-methylbut-2-en-2-yloxy)phenyl]butan-2-one
CID 71056612
methyl 3-(4-but-2-enoxyphenyl)propanoate
CID 71395339
methyl 4-[3-(4-chlorophenyl)propanoyloxy]benzoate
CID 19221018

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate?
The IUPAC name of methyl 3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate (CID 91749157) is methyl 3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate.
What is the SMILES notation for methyl 3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate?
The canonical SMILES for methyl 3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate is COC(=O)CCc1ccc(OC(=O)C(F)(F)F)cc1.
What is the InChIKey of methyl 3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate?
The InChIKey is LYFORWVQNRLTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O4/c1-18-10(16)7-4-8-2-5-9(6-3-8)19-11(17)12(13,14)15/h2-3,5-6H,4,7H2,1H3.
What are the key properties of methyl 3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate?
methyl 3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate has a molecular weight of 276.21 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate is sourced from PubChem (CID 91749157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).