2,2,2-trifluoroethyl 2-(4-methylphenoxy)propanoate

C12H13F3O3 — CID 146526270

IUPAC2,2,2-trifluoroethyl 2-(4-methylphenoxy)propanoate
SMILESCc1ccc(OC(C)C(=O)OCC(F)(F)F)cc1
InChIInChI=1S/C12H13F3O3/c1-8-3-5-10(6-4-8)18-9(2)11(16)17-7-12(13,14)15/h3-6,9H,7H2,1-2H3
InChIKeyCFSBFHDMSSFMSO-UHFFFAOYSA-N
MW262.23 g/mol
LogP2.87
Rot. Bonds4

About 2,2,2-trifluoroethyl 2-(4-methylphenoxy)propanoate

2,2,2-trifluoroethyl 2-(4-methylphenoxy)propanoate (PubChem CID 146526270) has the molecular formula C12H13F3O3 and a molecular weight of 262.23 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-(4-methylphenoxy)propanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-(4-methylphenoxy)propanoate
PubChem CID146526270
Molecular FormulaC12H13F3O3
Molecular Weight262.23 g/mol
Exact Mass262.08
IUPAC Name2,2,2-trifluoroethyl 2-(4-methylphenoxy)propanoate
SMILESCc1ccc(OC(C)C(=O)OCC(F)(F)F)cc1
InChIInChI=1S/C12H13F3O3/c1-8-3-5-10(6-4-8)18-9(2)11(16)17-7-12(13,14)15/h3-6,9H,7H2,1-2H3
InChIKeyCFSBFHDMSSFMSO-UHFFFAOYSA-N
XLogP2.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,2-trifluoroethyl (2S)-2-(3-aminophenoxy)propanoate
CID 100616854
2-ethoxyethyl 2-[4-(4-methylphenyl)phenoxy]propanoate
CID 44635825
butyl (2R)-2-[4-(trifluoromethyl)phenoxy]propanoate
CID 102301970
(2S)-2-(4-methylphenoxy)propanoate
CID 6988515
ethyl (2S)-2-(4-methoxyphenoxy)propanoate
CID 94606551
2-[4-(1-ethoxy-1-oxopropan-2-yl)oxyphenoxy]propanoic acid
CID 90478258
ethyl 2-(4-phenylphenoxy)propanoate
CID 10956576
2-[(4-methylphenyl)methoxy]ethyl 2-(4-hydroxyphenoxy)propanoate
CID 23325090
2-[4-(4-methylphenyl)phenoxy]propanoic acid
CID 16769111
ethyl 2-(4-iodophenoxy)propanoate
CID 17024636
CID 59993707
CID 59993707
2,2,2-trifluoroethyl 2-methylprop-2-enoate;1,4-xylene
CID 67852922

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-(4-methylphenoxy)propanoate?
The IUPAC name of 2,2,2-trifluoroethyl 2-(4-methylphenoxy)propanoate (CID 146526270) is 2,2,2-trifluoroethyl 2-(4-methylphenoxy)propanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-(4-methylphenoxy)propanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-(4-methylphenoxy)propanoate is Cc1ccc(OC(C)C(=O)OCC(F)(F)F)cc1.
What is the InChIKey of 2,2,2-trifluoroethyl 2-(4-methylphenoxy)propanoate?
The InChIKey is CFSBFHDMSSFMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O3/c1-8-3-5-10(6-4-8)18-9(2)11(16)17-7-12(13,14)15/h3-6,9H,7H2,1-2H3.
What are the key properties of 2,2,2-trifluoroethyl 2-(4-methylphenoxy)propanoate?
2,2,2-trifluoroethyl 2-(4-methylphenoxy)propanoate has a molecular weight of 262.23 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-(4-methylphenoxy)propanoate is sourced from PubChem (CID 146526270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).