ethyl 4-[4-(1,1-difluoroethyl)phenoxy]-3-fluorobenzoate

C17H15F3O3 — CID 142415329

IUPACethyl 4-[4-(1,1-difluoroethyl)phenoxy]-3-fluorobenzoate
SMILESCCOC(=O)c1ccc(Oc2ccc(C(C)(F)F)cc2)c(F)c1
InChIInChI=1S/C17H15F3O3/c1-3-22-16(21)11-4-9-15(14(18)10-11)23-13-7-5-12(6-8-13)17(2,19)20/h4-10H,3H2,1-2H3
InChIKeyZIOSPBRNMPPULZ-UHFFFAOYSA-N
MW324.30 g/mol
LogP4.91
Rot. Bonds5

About ethyl 4-[4-(1,1-difluoroethyl)phenoxy]-3-fluorobenzoate

ethyl 4-[4-(1,1-difluoroethyl)phenoxy]-3-fluorobenzoate (PubChem CID 142415329) has the molecular formula C17H15F3O3 and a molecular weight of 324.30 g/mol. Its IUPAC name is ethyl 4-[4-(1,1-difluoroethyl)phenoxy]-3-fluorobenzoate.

Molecular Properties

Compound Nameethyl 4-[4-(1,1-difluoroethyl)phenoxy]-3-fluorobenzoate
PubChem CID142415329
Molecular FormulaC17H15F3O3
Molecular Weight324.30 g/mol
Exact Mass324.10
IUPAC Nameethyl 4-[4-(1,1-difluoroethyl)phenoxy]-3-fluorobenzoate
SMILESCCOC(=O)c1ccc(Oc2ccc(C(C)(F)F)cc2)c(F)c1
InChIInChI=1S/C17H15F3O3/c1-3-22-16(21)11-4-9-15(14(18)10-11)23-13-7-5-12(6-8-13)17(2,19)20/h4-10H,3H2,1-2H3
InChIKeyZIOSPBRNMPPULZ-UHFFFAOYSA-N
XLogP4.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(1,1-difluoroethyl)phenoxy]-3-fluoro-N,N-dimethylbenzamide
CID 162134350
methyl 3-fluoro-4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoate
CID 142415335
4-(4-tert-butylphenoxy)-3-fluoro-N,N-dimethylbenzamide
CID 146306005
1-[3-fluoro-4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]propan-1-one
CID 162250472
1-[3-fluoro-4-[4-(trifluoromethyl)phenoxy]phenyl]ethanone
CID 142414912
3-fluoro-4-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]benzamide
CID 158189564
3-fluoro-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenoxy]benzoic acid
CID 146305965
3-fluoro-4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzamide
CID 146305959
ethyl 3-fluoro-4-(trifluoromethyl)benzoate
CID 46311389
1-[4-[4-[1-(1,1-difluoroethyl)cyclopropyl]phenoxy]-3-fluorophenyl]propan-1-one
CID 161389908
ethyl 4-[3-(trifluoromethyl)phenoxy]benzoate
CID 4268945
1-(4-tert-butylphenoxy)-2,4-difluorobenzene
CID 70799684

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(1,1-difluoroethyl)phenoxy]-3-fluorobenzoate?
The IUPAC name of ethyl 4-[4-(1,1-difluoroethyl)phenoxy]-3-fluorobenzoate (CID 142415329) is ethyl 4-[4-(1,1-difluoroethyl)phenoxy]-3-fluorobenzoate.
What is the SMILES notation for ethyl 4-[4-(1,1-difluoroethyl)phenoxy]-3-fluorobenzoate?
The canonical SMILES for ethyl 4-[4-(1,1-difluoroethyl)phenoxy]-3-fluorobenzoate is CCOC(=O)c1ccc(Oc2ccc(C(C)(F)F)cc2)c(F)c1.
What is the InChIKey of ethyl 4-[4-(1,1-difluoroethyl)phenoxy]-3-fluorobenzoate?
The InChIKey is ZIOSPBRNMPPULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3O3/c1-3-22-16(21)11-4-9-15(14(18)10-11)23-13-7-5-12(6-8-13)17(2,19)20/h4-10H,3H2,1-2H3.
What are the key properties of ethyl 4-[4-(1,1-difluoroethyl)phenoxy]-3-fluorobenzoate?
ethyl 4-[4-(1,1-difluoroethyl)phenoxy]-3-fluorobenzoate has a molecular weight of 324.30 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(1,1-difluoroethyl)phenoxy]-3-fluorobenzoate is sourced from PubChem (CID 142415329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).