ethyl 3-[6-(2,3-difluoro-4-methylphenyl)-2-fluoro-3-(trifluoromethoxy)phenyl]sulfanylpropanoate

C19H16F6O3S — CID 122606028

IUPACethyl 3-[6-(2,3-difluoro-4-methylphenyl)-2-fluoro-3-(trifluoromethoxy)phenyl]sulfanylpropanoate
SMILESCCOC(=O)CCSc1c(-c2ccc(C)c(F)c2F)ccc(OC(F)(F)F)c1F
InChIInChI=1S/C19H16F6O3S/c1-3-27-14(26)8-9-29-18-12(11-5-4-10(2)15(20)16(11)21)6-7-13(17(18)22)28-19(23,24)25/h4-7H,3,8-9H2,1-2H3
InChIKeyMUQALLFMWCZDAX-UHFFFAOYSA-N
MW438.39 g/mol
LogP6.02
Rot. Bonds7

About ethyl 3-[6-(2,3-difluoro-4-methylphenyl)-2-fluoro-3-(trifluoromethoxy)phenyl]sulfanylpropanoate

ethyl 3-[6-(2,3-difluoro-4-methylphenyl)-2-fluoro-3-(trifluoromethoxy)phenyl]sulfanylpropanoate (PubChem CID 122606028) has the molecular formula C19H16F6O3S and a molecular weight of 438.39 g/mol. Its IUPAC name is ethyl 3-[6-(2,3-difluoro-4-methylphenyl)-2-fluoro-3-(trifluoromethoxy)phenyl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-[6-(2,3-difluoro-4-methylphenyl)-2-fluoro-3-(trifluoromethoxy)phenyl]sulfanylpropanoate
PubChem CID122606028
Molecular FormulaC19H16F6O3S
Molecular Weight438.39 g/mol
Exact Mass438.07
IUPAC Nameethyl 3-[6-(2,3-difluoro-4-methylphenyl)-2-fluoro-3-(trifluoromethoxy)phenyl]sulfanylpropanoate
SMILESCCOC(=O)CCSc1c(-c2ccc(C)c(F)c2F)ccc(OC(F)(F)F)c1F
InChIInChI=1S/C19H16F6O3S/c1-3-27-14(26)8-9-29-18-12(11-5-4-10(2)15(20)16(11)21)6-7-13(17(18)22)28-19(23,24)25/h4-7H,3,8-9H2,1-2H3
InChIKeyMUQALLFMWCZDAX-UHFFFAOYSA-N
XLogP6.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.39
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-(2,3-difluoro-4-methylphenyl)-2-fluoro-3-(trifluoromethoxy)phenyl]sulfanylpropanoate?
The IUPAC name of ethyl 3-[6-(2,3-difluoro-4-methylphenyl)-2-fluoro-3-(trifluoromethoxy)phenyl]sulfanylpropanoate (CID 122606028) is ethyl 3-[6-(2,3-difluoro-4-methylphenyl)-2-fluoro-3-(trifluoromethoxy)phenyl]sulfanylpropanoate.
What is the SMILES notation for ethyl 3-[6-(2,3-difluoro-4-methylphenyl)-2-fluoro-3-(trifluoromethoxy)phenyl]sulfanylpropanoate?
The canonical SMILES for ethyl 3-[6-(2,3-difluoro-4-methylphenyl)-2-fluoro-3-(trifluoromethoxy)phenyl]sulfanylpropanoate is CCOC(=O)CCSc1c(-c2ccc(C)c(F)c2F)ccc(OC(F)(F)F)c1F.
What is the InChIKey of ethyl 3-[6-(2,3-difluoro-4-methylphenyl)-2-fluoro-3-(trifluoromethoxy)phenyl]sulfanylpropanoate?
The InChIKey is MUQALLFMWCZDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F6O3S/c1-3-27-14(26)8-9-29-18-12(11-5-4-10(2)15(20)16(11)21)6-7-13(17(18)22)28-19(23,24)25/h4-7H,3,8-9H2,1-2H3.
What are the key properties of ethyl 3-[6-(2,3-difluoro-4-methylphenyl)-2-fluoro-3-(trifluoromethoxy)phenyl]sulfanylpropanoate?
ethyl 3-[6-(2,3-difluoro-4-methylphenyl)-2-fluoro-3-(trifluoromethoxy)phenyl]sulfanylpropanoate has a molecular weight of 438.39 g/mol, XLogP of 6.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-(2,3-difluoro-4-methylphenyl)-2-fluoro-3-(trifluoromethoxy)phenyl]sulfanylpropanoate is sourced from PubChem (CID 122606028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).