ethyl 3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]propanoate

C20H18F6O2 — CID 167131143

IUPACethyl 3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)CCc1c(F)c(-c2c(C)cc(F)cc2C)cc(C(F)(F)F)c1F
InChIInChI=1S/C20H18F6O2/c1-4-28-16(27)6-5-13-18(22)14(9-15(19(13)23)20(24,25)26)17-10(2)7-12(21)8-11(17)3/h7-9H,4-6H2,1-3H3
InChIKeyKNUUPRWGMNNJLQ-UHFFFAOYSA-N
MW404.35 g/mol
LogP5.90
Rot. Bonds5

About ethyl 3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]propanoate

ethyl 3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]propanoate (PubChem CID 167131143) has the molecular formula C20H18F6O2 and a molecular weight of 404.35 g/mol. Its IUPAC name is ethyl 3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]propanoate
PubChem CID167131143
Molecular FormulaC20H18F6O2
Molecular Weight404.35 g/mol
Exact Mass404.12
IUPAC Nameethyl 3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)CCc1c(F)c(-c2c(C)cc(F)cc2C)cc(C(F)(F)F)c1F
InChIInChI=1S/C20H18F6O2/c1-4-28-16(27)6-5-13-18(22)14(9-15(19(13)23)20(24,25)26)17-10(2)7-12(21)8-11(17)3/h7-9H,4-6H2,1-3H3
InChIKeyKNUUPRWGMNNJLQ-UHFFFAOYSA-N
XLogP5.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.35
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 3-[2,6-difluoro-3-(3-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]propanoate;methanamine
CID 156728416
ethyl 3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]propanoate
CID 156728230
3-[2,6-difluoro-3-(2-fluoro-4,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]propanoic acid
CID 167131153
ethyl 3-(3,5-difluorophenyl)propanoate
CID 15209345
ethyl 3-(3-fluoro-5-methylphenyl)propanoate
CID 79018311
ethyl 2-[2-(bromomethyl)-5-fluoro-3-methylphenyl]acetate
CID 171017496
CID 156728421
CID 156728421
ethyl 3-(3-ethoxy-3-oxopropyl)-5-fluorobenzoate
CID 134645106
ethyl 3-[3-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propanoate
CID 134632499
ethyl 2,3,6-trifluoro-4-(trifluoromethyl)benzoate
CID 170871947
ethyl 3-(3-amino-5-fluorophenyl)propanoate
CID 170909551
ethyl (3S)-3-amino-3-[3-[2,6-dimethyl-4-(trifluoromethyl)phenyl]-2,6-difluoro-5-methylphenyl]propanoate
CID 156728266

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of ethyl 3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]propanoate (CID 167131143) is ethyl 3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl 3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for ethyl 3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]propanoate is CCOC(=O)CCc1c(F)c(-c2c(C)cc(F)cc2C)cc(C(F)(F)F)c1F.
What is the InChIKey of ethyl 3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]propanoate?
The InChIKey is KNUUPRWGMNNJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F6O2/c1-4-28-16(27)6-5-13-18(22)14(9-15(19(13)23)20(24,25)26)17-10(2)7-12(21)8-11(17)3/h7-9H,4-6H2,1-3H3.
What are the key properties of ethyl 3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]propanoate?
ethyl 3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]propanoate has a molecular weight of 404.35 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 167131143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).