ethyl 2-[(1R)-6-bromo-1-(tert-butylsulfinylamino)-2,3-dihydroinden-1-yl]-2,2-difluoroacetate

C17H22BrF2NO3S — CID 71059492

IUPACethyl 2-[(1R)-6-bromo-1-(tert-butylsulfinylamino)-2,3-dihydroinden-1-yl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)[C@@]1(NS(=O)C(C)(C)C)CCc2ccc(Br)cc21
InChIInChI=1S/C17H22BrF2NO3S/c1-5-24-14(22)17(19,20)16(21-25(23)15(2,3)4)9-8-11-6-7-12(18)10-13(11)16/h6-7,10,21H,5,8-9H2,1-4H3/t16-,25?/m1/s1
InChIKeyCJIBDGOJGPUKOS-ZRTDVJLTSA-N
MW438.33 g/mol
LogP3.84
Rot. Bonds5

About ethyl 2-[(1R)-6-bromo-1-(tert-butylsulfinylamino)-2,3-dihydroinden-1-yl]-2,2-difluoroacetate

ethyl 2-[(1R)-6-bromo-1-(tert-butylsulfinylamino)-2,3-dihydroinden-1-yl]-2,2-difluoroacetate (PubChem CID 71059492) has the molecular formula C17H22BrF2NO3S and a molecular weight of 438.33 g/mol. Its IUPAC name is ethyl 2-[(1R)-6-bromo-1-(tert-butylsulfinylamino)-2,3-dihydroinden-1-yl]-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-[(1R)-6-bromo-1-(tert-butylsulfinylamino)-2,3-dihydroinden-1-yl]-2,2-difluoroacetate
PubChem CID71059492
Molecular FormulaC17H22BrF2NO3S
Molecular Weight438.33 g/mol
Exact Mass437.05
IUPAC Nameethyl 2-[(1R)-6-bromo-1-(tert-butylsulfinylamino)-2,3-dihydroinden-1-yl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)[C@@]1(NS(=O)C(C)(C)C)CCc2ccc(Br)cc21
InChIInChI=1S/C17H22BrF2NO3S/c1-5-24-14(22)17(19,20)16(21-25(23)15(2,3)4)9-8-11-6-7-12(18)10-13(11)16/h6-7,10,21H,5,8-9H2,1-4H3/t16-,25?/m1/s1
InChIKeyCJIBDGOJGPUKOS-ZRTDVJLTSA-N
XLogP3.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.33
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 2-[(1R)-6-bromo-1-(tert-butylsulfinylamino)-2,3-dihydroinden-1-yl]-2,2-difluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R)-6-bromo-1-(tert-butylsulfinylamino)-2,3-dihydroinden-1-yl]-2,2-difluoroacetate?
The IUPAC name of ethyl 2-[(1R)-6-bromo-1-(tert-butylsulfinylamino)-2,3-dihydroinden-1-yl]-2,2-difluoroacetate (CID 71059492) is ethyl 2-[(1R)-6-bromo-1-(tert-butylsulfinylamino)-2,3-dihydroinden-1-yl]-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-[(1R)-6-bromo-1-(tert-butylsulfinylamino)-2,3-dihydroinden-1-yl]-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-[(1R)-6-bromo-1-(tert-butylsulfinylamino)-2,3-dihydroinden-1-yl]-2,2-difluoroacetate is CCOC(=O)C(F)(F)[C@@]1(NS(=O)C(C)(C)C)CCc2ccc(Br)cc21.
What is the InChIKey of ethyl 2-[(1R)-6-bromo-1-(tert-butylsulfinylamino)-2,3-dihydroinden-1-yl]-2,2-difluoroacetate?
The InChIKey is CJIBDGOJGPUKOS-ZRTDVJLTSA-N. The full InChI is InChI=1S/C17H22BrF2NO3S/c1-5-24-14(22)17(19,20)16(21-25(23)15(2,3)4)9-8-11-6-7-12(18)10-13(11)16/h6-7,10,21H,5,8-9H2,1-4H3/t16-,25?/m1/s1.
What are the key properties of ethyl 2-[(1R)-6-bromo-1-(tert-butylsulfinylamino)-2,3-dihydroinden-1-yl]-2,2-difluoroacetate?
ethyl 2-[(1R)-6-bromo-1-(tert-butylsulfinylamino)-2,3-dihydroinden-1-yl]-2,2-difluoroacetate has a molecular weight of 438.33 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R)-6-bromo-1-(tert-butylsulfinylamino)-2,3-dihydroinden-1-yl]-2,2-difluoroacetate is sourced from PubChem (CID 71059492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).