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

C21H23F6NO2 — CID 156728416

IUPACethyl 3-[2,6-difluoro-3-(3-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]propanoate;methanamine
SMILESCCOC(=O)CCc1c(F)c(-c2c(C)ccc(F)c2C)cc(C(F)(F)F)c1F.CN
InChIInChI=1S/C20H18F6O2.CH5N/c1-4-28-16(27)8-6-12-18(22)13(9-14(19(12)23)20(24,25)26)17-10(2)5-7-15(21)11(17)3;1-2/h5,7,9H,4,6,8H2,1-3H3;2H2,1H3
InChIKeyABWDJCGIXYBELQ-UHFFFAOYSA-N
MW435.41 g/mol
LogP5.48
Rot. Bonds5

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

ethyl 3-[2,6-difluoro-3-(3-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]propanoate;methanamine (PubChem CID 156728416) has the molecular formula C21H23F6NO2 and a molecular weight of 435.41 g/mol. Its IUPAC name is ethyl 3-[2,6-difluoro-3-(3-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]propanoate;methanamine.

Molecular Properties

Compound Nameethyl 3-[2,6-difluoro-3-(3-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]propanoate;methanamine
PubChem CID156728416
Molecular FormulaC21H23F6NO2
Molecular Weight435.41 g/mol
Exact Mass435.16
IUPAC Nameethyl 3-[2,6-difluoro-3-(3-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]propanoate;methanamine
SMILESCCOC(=O)CCc1c(F)c(-c2c(C)ccc(F)c2C)cc(C(F)(F)F)c1F.CN
InChIInChI=1S/C20H18F6O2.CH5N/c1-4-28-16(27)8-6-12-18(22)13(9-14(19(12)23)20(24,25)26)17-10(2)5-7-15(21)11(17)3;1-2/h5,7,9H,4,6,8H2,1-3H3;2H2,1H3
InChIKeyABWDJCGIXYBELQ-UHFFFAOYSA-N
XLogP5.48
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.41
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]propanoate
CID 167131143
ethyl 3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]propanoate
CID 156728230
CID 156728421
CID 156728421
3-[2,6-difluoro-3-(2-fluoro-4,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]propanoic acid
CID 167131153
ethyl 3-(2-bromo-3-fluoro-6-hydroxyphenyl)propanoate
CID 155580080
ethyl 2-[4-chloro-2-(trifluoromethyl)phenyl]acetate
CID 53419399
3-[2-fluoro-6-methyl-5-(2-methylphenyl)-3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride
CID 175588043
ethyl 2-[5-fluoro-2,4-bis(trifluoromethyl)phenyl]acetate
CID 134631817
ethyl 3-[3-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propanoate
CID 134632499
(3S)-3-[2,6-difluoro-3-(3-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;ethyl (3S)-3-[2,6-difluoro-3-(3-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoate
CID 175781243
ethyl 2,3,6-trifluoro-4-(trifluoromethyl)benzoate
CID 170871947
ethyl 3-[4-(2-aminoethoxy)-3-(trifluoromethyl)phenyl]propanoate
CID 164576666

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2,6-difluoro-3-(3-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]propanoate;methanamine?
The IUPAC name of ethyl 3-[2,6-difluoro-3-(3-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]propanoate;methanamine (CID 156728416) is ethyl 3-[2,6-difluoro-3-(3-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]propanoate;methanamine.
What is the SMILES notation for ethyl 3-[2,6-difluoro-3-(3-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]propanoate;methanamine?
The canonical SMILES for ethyl 3-[2,6-difluoro-3-(3-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]propanoate;methanamine is CCOC(=O)CCc1c(F)c(-c2c(C)ccc(F)c2C)cc(C(F)(F)F)c1F.CN.
What is the InChIKey of ethyl 3-[2,6-difluoro-3-(3-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]propanoate;methanamine?
The InChIKey is ABWDJCGIXYBELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F6O2.CH5N/c1-4-28-16(27)8-6-12-18(22)13(9-14(19(12)23)20(24,25)26)17-10(2)5-7-15(21)11(17)3;1-2/h5,7,9H,4,6,8H2,1-3H3;2H2,1H3.
What are the key properties of ethyl 3-[2,6-difluoro-3-(3-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]propanoate;methanamine?
ethyl 3-[2,6-difluoro-3-(3-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]propanoate;methanamine has a molecular weight of 435.41 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2,6-difluoro-3-(3-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]propanoate;methanamine is sourced from PubChem (CID 156728416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).