benzyl 2-(2,5-dichlorothiophen-3-yl)-2,2-difluoroacetate

C13H8Cl2F2O2S — CID 155970451

IUPACbenzyl 2-(2,5-dichlorothiophen-3-yl)-2,2-difluoroacetate
SMILESO=C(OCc1ccccc1)C(F)(F)c1cc(Cl)sc1Cl
InChIInChI=1S/C13H8Cl2F2O2S/c14-10-6-9(11(15)20-10)13(16,17)12(18)19-7-8-4-2-1-3-5-8/h1-6H,7H2
InChIKeyHSFRSRKIVURMBR-UHFFFAOYSA-N
MW337.17 g/mol
LogP4.89
Rot. Bonds4

About benzyl 2-(2,5-dichlorothiophen-3-yl)-2,2-difluoroacetate

benzyl 2-(2,5-dichlorothiophen-3-yl)-2,2-difluoroacetate (PubChem CID 155970451) has the molecular formula C13H8Cl2F2O2S and a molecular weight of 337.17 g/mol. Its IUPAC name is benzyl 2-(2,5-dichlorothiophen-3-yl)-2,2-difluoroacetate.

Molecular Properties

Compound Namebenzyl 2-(2,5-dichlorothiophen-3-yl)-2,2-difluoroacetate
PubChem CID155970451
Molecular FormulaC13H8Cl2F2O2S
Molecular Weight337.17 g/mol
Exact Mass335.96
IUPAC Namebenzyl 2-(2,5-dichlorothiophen-3-yl)-2,2-difluoroacetate
SMILESO=C(OCc1ccccc1)C(F)(F)c1cc(Cl)sc1Cl
InChIInChI=1S/C13H8Cl2F2O2S/c14-10-6-9(11(15)20-10)13(16,17)12(18)19-7-8-4-2-1-3-5-8/h1-6H,7H2
InChIKeyHSFRSRKIVURMBR-UHFFFAOYSA-N
XLogP4.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2,5-dichlorothiophen-3-yl)-2,2-difluoroacetate?
The IUPAC name of benzyl 2-(2,5-dichlorothiophen-3-yl)-2,2-difluoroacetate (CID 155970451) is benzyl 2-(2,5-dichlorothiophen-3-yl)-2,2-difluoroacetate.
What is the SMILES notation for benzyl 2-(2,5-dichlorothiophen-3-yl)-2,2-difluoroacetate?
The canonical SMILES for benzyl 2-(2,5-dichlorothiophen-3-yl)-2,2-difluoroacetate is O=C(OCc1ccccc1)C(F)(F)c1cc(Cl)sc1Cl.
What is the InChIKey of benzyl 2-(2,5-dichlorothiophen-3-yl)-2,2-difluoroacetate?
The InChIKey is HSFRSRKIVURMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2F2O2S/c14-10-6-9(11(15)20-10)13(16,17)12(18)19-7-8-4-2-1-3-5-8/h1-6H,7H2.
What are the key properties of benzyl 2-(2,5-dichlorothiophen-3-yl)-2,2-difluoroacetate?
benzyl 2-(2,5-dichlorothiophen-3-yl)-2,2-difluoroacetate has a molecular weight of 337.17 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2,5-dichlorothiophen-3-yl)-2,2-difluoroacetate is sourced from PubChem (CID 155970451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).