ethyl 3,3,3-trifluoro-2-(4-fluorophenoxy)-2-(trifluoromethyl)propanoate

C12H9F7O3 — CID 13384233

IUPACethyl 3,3,3-trifluoro-2-(4-fluorophenoxy)-2-(trifluoromethyl)propanoate
SMILESCCOC(=O)C(Oc1ccc(F)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H9F7O3/c1-2-21-9(20)10(11(14,15)16,12(17,18)19)22-8-5-3-7(13)4-6-8/h3-6H,2H2,1H3
InChIKeyGNKBOGCUVRIFFG-UHFFFAOYSA-N
MW334.19 g/mol
LogP3.63
Rot. Bonds4

About ethyl 3,3,3-trifluoro-2-(4-fluorophenoxy)-2-(trifluoromethyl)propanoate

ethyl 3,3,3-trifluoro-2-(4-fluorophenoxy)-2-(trifluoromethyl)propanoate (PubChem CID 13384233) has the molecular formula C12H9F7O3 and a molecular weight of 334.19 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-(4-fluorophenoxy)-2-(trifluoromethyl)propanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-(4-fluorophenoxy)-2-(trifluoromethyl)propanoate
PubChem CID13384233
Molecular FormulaC12H9F7O3
Molecular Weight334.19 g/mol
Exact Mass334.04
IUPAC Nameethyl 3,3,3-trifluoro-2-(4-fluorophenoxy)-2-(trifluoromethyl)propanoate
SMILESCCOC(=O)C(Oc1ccc(F)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H9F7O3/c1-2-21-9(20)10(11(14,15)16,12(17,18)19)22-8-5-3-7(13)4-6-8/h3-6H,2H2,1H3
InChIKeyGNKBOGCUVRIFFG-UHFFFAOYSA-N
XLogP3.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.19
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3,3,3-trifluoro-2-(4-methoxyphenoxy)-2-(trifluoromethyl)propanoate
CID 13384242
ethyl 3-(4-fluorophenyl)-2,2-dihydroxy-3-oxopropanoate
CID 171482605
diethyl 2,2-bis(4-bromophenoxy)propanedioate
CID 154094216
ethyl 2,2-difluoro-2-[4-(hydroxymethyl)phenoxy]acetate
CID 66453718
ethyl 2,2-difluoro-2-(4-propoxyphenoxy)acetate
CID 66452413
ethyl 2,2-difluoro-2-(4-propylphenoxy)acetate
CID 66453939
ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]phenoxy]-2-methylpropanoate
CID 3063023
ethyl 2-(3-fluorophenoxy)-2-methylpropanoate
CID 58243746
3-[2-(4-fluorophenoxy)-2-methylpropanoyl]oxypropyl 2-(4-fluorophenoxy)-2-methylpropanoate
CID 70876323
ethyl (E)-2,2-difluoro-4-[4-(trifluoromethoxy)phenyl]but-3-enoate
CID 132938050
ethyl (Z)-4-bromo-2,2-difluoro-4-(4-fluorophenyl)but-3-enoate
CID 125477866
ethyl 2-(4-butylphenoxy)-2,2-difluoroacetate
CID 113322624

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,3-trifluoro-2-(4-fluorophenoxy)-2-(trifluoromethyl)propanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-(4-fluorophenoxy)-2-(trifluoromethyl)propanoate (CID 13384233) is ethyl 3,3,3-trifluoro-2-(4-fluorophenoxy)-2-(trifluoromethyl)propanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-(4-fluorophenoxy)-2-(trifluoromethyl)propanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-(4-fluorophenoxy)-2-(trifluoromethyl)propanoate is CCOC(=O)C(Oc1ccc(F)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-(4-fluorophenoxy)-2-(trifluoromethyl)propanoate?
The InChIKey is GNKBOGCUVRIFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F7O3/c1-2-21-9(20)10(11(14,15)16,12(17,18)19)22-8-5-3-7(13)4-6-8/h3-6H,2H2,1H3.
What are the key properties of ethyl 3,3,3-trifluoro-2-(4-fluorophenoxy)-2-(trifluoromethyl)propanoate?
ethyl 3,3,3-trifluoro-2-(4-fluorophenoxy)-2-(trifluoromethyl)propanoate has a molecular weight of 334.19 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2-(4-fluorophenoxy)-2-(trifluoromethyl)propanoate is sourced from PubChem (CID 13384233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).