ethyl 2-[4-(9-benzylpurin-6-yl)phenyl]-2,2-difluoroacetate

C22H18F2N4O2 — CID 162398855

IUPACethyl 2-[4-(9-benzylpurin-6-yl)phenyl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1ccc(-c2ncnc3c2ncn3Cc2ccccc2)cc1
InChIInChI=1S/C22H18F2N4O2/c1-2-30-21(29)22(23,24)17-10-8-16(9-11-17)18-19-20(26-13-25-18)28(14-27-19)12-15-6-4-3-5-7-15/h3-11,13-14H,2,12H2,1H3
InChIKeyCZOMNYKCINWMHU-UHFFFAOYSA-N
MW408.41 g/mol
LogP4.20
Rot. Bonds6

About ethyl 2-[4-(9-benzylpurin-6-yl)phenyl]-2,2-difluoroacetate

ethyl 2-[4-(9-benzylpurin-6-yl)phenyl]-2,2-difluoroacetate (PubChem CID 162398855) has the molecular formula C22H18F2N4O2 and a molecular weight of 408.41 g/mol. Its IUPAC name is ethyl 2-[4-(9-benzylpurin-6-yl)phenyl]-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-[4-(9-benzylpurin-6-yl)phenyl]-2,2-difluoroacetate
PubChem CID162398855
Molecular FormulaC22H18F2N4O2
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Nameethyl 2-[4-(9-benzylpurin-6-yl)phenyl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1ccc(-c2ncnc3c2ncn3Cc2ccccc2)cc1
InChIInChI=1S/C22H18F2N4O2/c1-2-30-21(29)22(23,24)17-10-8-16(9-11-17)18-19-20(26-13-25-18)28(14-27-19)12-15-6-4-3-5-7-15/h3-11,13-14H,2,12H2,1H3
InChIKeyCZOMNYKCINWMHU-UHFFFAOYSA-N
XLogP4.20
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(9-benzylpurin-6-yl)phenyl]-2,2-difluoroacetate?
The IUPAC name of ethyl 2-[4-(9-benzylpurin-6-yl)phenyl]-2,2-difluoroacetate (CID 162398855) is ethyl 2-[4-(9-benzylpurin-6-yl)phenyl]-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-[4-(9-benzylpurin-6-yl)phenyl]-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-[4-(9-benzylpurin-6-yl)phenyl]-2,2-difluoroacetate is CCOC(=O)C(F)(F)c1ccc(-c2ncnc3c2ncn3Cc2ccccc2)cc1.
What is the InChIKey of ethyl 2-[4-(9-benzylpurin-6-yl)phenyl]-2,2-difluoroacetate?
The InChIKey is CZOMNYKCINWMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O2/c1-2-30-21(29)22(23,24)17-10-8-16(9-11-17)18-19-20(26-13-25-18)28(14-27-19)12-15-6-4-3-5-7-15/h3-11,13-14H,2,12H2,1H3.
What are the key properties of ethyl 2-[4-(9-benzylpurin-6-yl)phenyl]-2,2-difluoroacetate?
ethyl 2-[4-(9-benzylpurin-6-yl)phenyl]-2,2-difluoroacetate has a molecular weight of 408.41 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(9-benzylpurin-6-yl)phenyl]-2,2-difluoroacetate is sourced from PubChem (CID 162398855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).